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NCID-ZINC01691691

 MMsINC code: MMs02323701
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-/m1/s1

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Potential Energy
Epot(MMFF94)=25.3805 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: 0.104652  Sterimol/B1: 2.097  Sterimol/B2: 2.47981  Sterimol/B3: 3.69007
  Sterimol/B4: 6.32535  Sterimol/L: 11.3421 
 
 Surface and Volume Properties
  Accessible surface: 374.825  Positive charged surface: 239.937  Negative charged surface: 134.888  Volume: 175.875
  Hydrophobic surface: 217.221  Hydrophilic surface: 157.604
 
 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


MMs02323702
NCID-ZINC01691691