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NCID-ZINC05103662

 MMsINC code: MMs02440013
Type: Neutral
Formula: C19H24O3
SMILES:   O(C)c1cc2CCC3C4C(CCC3c2cc1)C(O)CCC4=O
InChI:   InChI=1/C19H24O3/c1-22-12-3-5-13-11(10-12)2-4-15-14(13)6-7-16-17(20)8-9-18(21)19(15)16/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.398 g/mol  logS: -3.80715  SlogP: 3.09117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604434  Sterimol/B1: 3.21992  Sterimol/B2: 3.68673  Sterimol/B3: 3.9727
  Sterimol/B4: 5.18178  Sterimol/L: 16.0216 
 
 Surface and Volume Properties
  Accessible surface: 511.4  Positive charged surface: 387.372  Negative charged surface: 124.028  Volume: 295.125
  Hydrophobic surface: 443.29  Hydrophilic surface: 68.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.