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PUBCHEM-ZINC05824737

 MMsINC code: MMs03402097
Type: Neutral
Formula: C11H14O3
SMILES:   O=C1CCC(C(C)=C)C1\C=C/C(O)=O
InChI:   InChI=1/C11H14O3/c1-7(2)8-3-5-10(12)9(8)4-6-11(13)14/h4,6,8-9H,1,3,5H2,2H3,(H,13,14)/b6-4-/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=53.0247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -1.62257  SlogP: 1.7986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336245  Sterimol/B1: 2.04742  Sterimol/B2: 2.9711  Sterimol/B3: 4.90327
  Sterimol/B4: 6.52045  Sterimol/L: 10.5831 
 
 Surface and Volume Properties
  Accessible surface: 395.216  Positive charged surface: 243.063  Negative charged surface: 152.153  Volume: 195.125
  Hydrophobic surface: 239.505  Hydrophilic surface: 155.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03402098
PUBCHEM-ZINC05824737