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SIAL-ZINC04528875

 MMsINC code: MMs03917020
Type: Neutral
Formula: C11H16O2
SMILES:   OC(=O)\C=C\1/CCCCC/1CC=C
InChI:   InChI=1/C11H16O2/c1-2-5-9-6-3-4-7-10(9)8-11(12)13/h2,8-9H,1,3-7H2,(H,12,13)/b10-8+/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=41.3366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.247 g/mol  logS: -3.38009  SlogP: 2.7637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107584  Sterimol/B1: 2.66958  Sterimol/B2: 3.46453  Sterimol/B3: 3.69085
  Sterimol/B4: 6.21446  Sterimol/L: 11.4292 
 
 Surface and Volume Properties
  Accessible surface: 393.002  Positive charged surface: 261.506  Negative charged surface: 131.496  Volume: 191.875
  Hydrophobic surface: 248.999  Hydrophilic surface: 144.003
 
 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


MMs03917021
SIAL-ZINC04528875