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PUBCHEM-ZINC05758406

 MMsINC code: MMs03372917
Type: Neutral
Formula: C20H38O2
SMILES:   OC(=O)CCCCCCCC1CC1CCCCCCC(C)C
InChI:   InChI=1/C20H38O2/c1-17(2)12-8-6-7-10-14-19-16-18(19)13-9-4-3-5-11-15-20(21)22/h17-19H,3-16H2,1-2H3,(H,21,22)/t18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=20.0034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.522 g/mol  logS: -8.45221  SlogP: 6.4344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186557  Sterimol/B1: 2.30125  Sterimol/B2: 2.53308  Sterimol/B3: 4.19007
  Sterimol/B4: 8.23584  Sterimol/L: 24.2855 
 
 Surface and Volume Properties
  Accessible surface: 717.116  Positive charged surface: 560.517  Negative charged surface: 156.599  Volume: 365.25
  Hydrophobic surface: 559.58  Hydrophilic surface: 157.536
 
 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


MMs03372918
PUBCHEM-ZINC05758406