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NCID-ZINC01691686

 MMsINC code: MMs02323691
Type: Neutral
Formula: C8H12O2
SMILES:   OC(=O)C(C)C1CCC=C1
InChI:   InChI=1/C8H12O2/c1-6(8(9)10)7-4-2-3-5-7/h2,4,6-7H,3,5H2,1H3,(H,9,10)/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=13.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -0.7918  SlogP: 1.6733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112998  Sterimol/B1: 2.34404  Sterimol/B2: 2.86072  Sterimol/B3: 2.99867
  Sterimol/B4: 5.07616  Sterimol/L: 9.69231 
 
 Surface and Volume Properties
  Accessible surface: 323.681  Positive charged surface: 216.504  Negative charged surface: 107.178  Volume: 145.125
  Hydrophobic surface: 191.325  Hydrophilic surface: 132.356
 
 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


MMs02323692
NCID-ZINC01691686