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NCID-ZINC01691693

 MMsINC code: MMs02323705
Type: Neutral
Formula: C10H14O2
SMILES:   OC(=O)C(CC=C)C1CCC=C1
InChI:   InChI=1/C10H14O2/c1-2-5-9(10(11)12)8-6-3-4-7-8/h2-3,6,8-9H,1,4-5,7H2,(H,11,12)/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=23.1756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -1.46964  SlogP: 2.2295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958644  Sterimol/B1: 2.19566  Sterimol/B2: 3.04481  Sterimol/B3: 3.65475
  Sterimol/B4: 6.05913  Sterimol/L: 11.3503 
 
 Surface and Volume Properties
  Accessible surface: 374.58  Positive charged surface: 238.078  Negative charged surface: 136.502  Volume: 177
  Hydrophobic surface: 216.547  Hydrophilic surface: 158.033
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02323706
NCID-ZINC01691693