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NCID-ZINC05924325

 MMsINC code: MMs02511828
Type: Neutral
Formula: C19H32O3
SMILES:   O=C/1CCCCCCCCCCC(C\C\1=C\C)C(OCC)=O
InChI:   InChI=1/C19H32O3/c1-3-16-15-17(19(21)22-4-2)13-11-9-7-5-6-8-10-12-14-18(16)20/h3,17H,4-15H2,1-2H3/b16-3+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.462 g/mol  logS: -5.17273  SlogP: 4.9858  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103083  Sterimol/B1: 3.532  Sterimol/B2: 4.2968  Sterimol/B3: 5.01453
  Sterimol/B4: 6.0663  Sterimol/L: 15.6944 
 
 Surface and Volume Properties
  Accessible surface: 559.387  Positive charged surface: 406.958  Negative charged surface: 152.429  Volume: 335.75
  Hydrophobic surface: 474.937  Hydrophilic surface: 84.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.