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PUBCHEM-ZINC03645701

 MMsINC code: MMs03032713
Type: Neutral
Formula: C18H32O2
SMILES:   OC(=O)CCCCCCCCC1CC=CCC1CCC
InChI:   InChI=1/C18H32O2/c1-2-11-16-13-9-10-14-17(16)12-7-5-3-4-6-8-15-18(19)20/h9-10,16-17H,2-8,11-15H2,1H3,(H,19,20)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.452 g/mol  logS: -6.25745  SlogP: 5.5743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349146  Sterimol/B1: 2.14557  Sterimol/B2: 2.70452  Sterimol/B3: 4.1008
  Sterimol/B4: 7.02597  Sterimol/L: 19.8761 
 
 Surface and Volume Properties
  Accessible surface: 613.081  Positive charged surface: 467.011  Negative charged surface: 146.07  Volume: 320.25
  Hydrophobic surface: 462.012  Hydrophilic surface: 151.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03032714
PUBCHEM-ZINC03645701