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PUBCHEM-ZINC02699442

 MMsINC code: MMs02911270
Type: Neutral
Formula: C22H30NO3P
SMILES:   P(OC1CC(CCC1C(C)C)C)(=O)(C(O)c1ccncc1)c1ccccc1
InChI:   InChI=1/C22H30NO3P/c1-16(2)20-10-9-17(3)15-21(20)26-27(25,19-7-5-4-6-8-19)22(24)18-11-13-23-14-12-18/h4-8,11-14,16-17,20-22,24H,9-10,15H2,1-3H3/t17-,20+,21-,22-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.46 g/mol  logS: -4.5872  SlogP: 4.1788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114162  Sterimol/B1: 3.26974  Sterimol/B2: 3.37898  Sterimol/B3: 4.49911
  Sterimol/B4: 8.97373  Sterimol/L: 14.8089 
 
 Surface and Volume Properties
  Accessible surface: 621.059  Positive charged surface: 432.084  Negative charged surface: 188.976  Volume: 389.875
  Hydrophobic surface: 507.694  Hydrophilic surface: 113.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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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Ions/Tautomers related molecules: no related molecules available.