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NCID-ZINC04915806

 MMsINC code: MMs02415761
Type: Neutral
Formula: C19H23FO4
SMILES:   FC12C(C3CCC(OC3(CC1O)C)=O)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C19H23FO4/c1-17-8-7-12(21)9-11(17)3-4-14-13-5-6-16(23)24-18(13,2)10-15(22)19(14,17)20/h7-9,13-15,22H,3-6,10H2,1-2H3/t13-,14-,15-,17-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.387 g/mol  logS: -3.18852  SlogP: 3.0727  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159193  Sterimol/B1: 2.60153  Sterimol/B2: 3.13441  Sterimol/B3: 4.71461
  Sterimol/B4: 5.91291  Sterimol/L: 14.7797 
 
 Surface and Volume Properties
  Accessible surface: 485.993  Positive charged surface: 294.486  Negative charged surface: 191.506  Volume: 303.375
  Hydrophobic surface: 313.896  Hydrophilic surface: 172.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.