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PUBCHEM-ZINC05188130

 MMsINC code: MMs03221746
Type: Neutral
Formula: C12H18O3
SMILES:   O=C1CCC=C1CCCCCCC(O)=O
InChI:   InChI=1/C12H18O3/c13-11-8-5-7-10(11)6-3-1-2-4-9-12(14)15/h7H,1-6,8-9H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=2.83916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.273 g/mol  logS: -1.85709  SlogP: 2.7009  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0527789  Sterimol/B1: 2.52651  Sterimol/B2: 3.10343  Sterimol/B3: 3.64455
  Sterimol/B4: 4.2553  Sterimol/L: 16.3324 
 
 Surface and Volume Properties
  Accessible surface: 465.621  Positive charged surface: 324.825  Negative charged surface: 140.796  Volume: 217.25
  Hydrophobic surface: 309.366  Hydrophilic surface: 156.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03221747
PUBCHEM-ZINC05188130