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PUBCHEM-ZINC05275715

 MMsINC code: MMs03230027
Type: Neutral
Formula: C19H30O2
SMILES:   OC12CCCCC1(C1C(C3CCCC3(CC1)C)CC2=O)C
InChI:   InChI=1/C19H30O2/c1-17-8-5-6-14(17)13-12-16(20)19(21)10-4-3-9-18(19,2)15(13)7-11-17/h13-15,21H,3-12H2,1-2H3/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)=117.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.447 g/mol  logS: -5.6188  SlogP: 4.1032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294347  Sterimol/B1: 3.15732  Sterimol/B2: 3.46792  Sterimol/B3: 5.3474
  Sterimol/B4: 5.46791  Sterimol/L: 11.8371 
 
 Surface and Volume Properties
  Accessible surface: 469.582  Positive charged surface: 345.578  Negative charged surface: 124.004  Volume: 299.625
  Hydrophobic surface: 386.562  Hydrophilic surface: 83.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.