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NCID-ZINC05105809

 MMsINC code: MMs02442053
Type: Neutral
Formula: C12H20O3
SMILES:   O=C1CCCC1CCCCCCC(O)=O
InChI:   InChI=1/C12H20O3/c13-11-8-5-7-10(11)6-3-1-2-4-9-12(14)15/h10H,1-9H2,(H,14,15)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=9.32645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.289 g/mol  logS: -1.93963  SlogP: 2.7808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423394  Sterimol/B1: 3.16269  Sterimol/B2: 3.19924  Sterimol/B3: 3.26061
  Sterimol/B4: 3.93625  Sterimol/L: 16.5805 
 
 Surface and Volume Properties
  Accessible surface: 471.297  Positive charged surface: 342.545  Negative charged surface: 128.752  Volume: 221.875
  Hydrophobic surface: 335.736  Hydrophilic surface: 135.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs02442054
NCID-ZINC05105809