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NCID-ZINC03871718

 MMsINC code: MMs02381437
Type: Ionized
Formula: C22H28FO8P-2
SMILES:   P(OCC(=O)C1(O)C2(CC(O)C3(F)C(C2CC1C)CCC1=CC(=O)C=CC13C)C)(=O
)([O-])[O-]
InChI:   InChI=1/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/p-2/t12-,15-,16-,17+,19-,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.43 g/mol  logS: -3.10975  SlogP: 0.0984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.377742  Sterimol/B1: 2.72016  Sterimol/B2: 4.93442  Sterimol/B3: 5.31182
  Sterimol/B4: 9.40955  Sterimol/L: 12.2648 
 
 Surface and Volume Properties
  Accessible surface: 573.967  Positive charged surface: 315.684  Negative charged surface: 258.283  Volume: 398.375
  Hydrophobic surface: 308.577  Hydrophilic surface: 265.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 3  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02381436
NCID-ZINC03871718