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LOPAC-ZINC01532419

 MMsINC code: MMs02125489
Type: Neutral
Formula: C10H14O2
SMILES:   OC(=O)C=1CCC(CC=1)C(C)=C
InChI:   InChI=1/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=18.2216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -2.3666  SlogP: 2.3736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142759  Sterimol/B1: 2.07569  Sterimol/B2: 3.51275  Sterimol/B3: 3.7607
  Sterimol/B4: 4.80492  Sterimol/L: 12.1086 
 
 Surface and Volume Properties
  Accessible surface: 370.299  Positive charged surface: 237.254  Negative charged surface: 133.045  Volume: 176.125
  Hydrophobic surface: 226.733  Hydrophilic surface: 143.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02125490
LOPAC-ZINC01532419