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PUBCHEM-ZINC06067721

 MMsINC code: MMs03520668
Type: Neutral
Formula: C19H25O3PS
SMILES:   SP(Oc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C)(=O)C
InChI:   InChI=1/C19H25O3PS/c1-19-10-9-15-14-6-4-13(22-23(2,21)24)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3,(H,21,24)/t15-,16-,17+,19+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.446 g/mol  logS: -5.24893  SlogP: 4.17307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659027  Sterimol/B1: 1.969  Sterimol/B2: 3.72442  Sterimol/B3: 4.8346
  Sterimol/B4: 5.19631  Sterimol/L: 17.342 
 
 Surface and Volume Properties
  Accessible surface: 572.031  Positive charged surface: 339.663  Negative charged surface: 232.367  Volume: 338.25
  Hydrophobic surface: 403.143  Hydrophilic surface: 168.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.