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SIAL-ZINC04521597

 MMsINC code: MMs03916634
Type: Neutral
Formula: C10H16O2
SMILES:   O1C(CCC1=O)CC\C=C/CC
InChI:   InChI=1/C10H16O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h3-4,9H,2,5-8H2,1H3/b4-3-/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=29.0724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -2.28368  SlogP: 2.4384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640422  Sterimol/B1: 2.96939  Sterimol/B2: 3.12971  Sterimol/B3: 3.67615
  Sterimol/B4: 4.96253  Sterimol/L: 12.9227 
 
 Surface and Volume Properties
  Accessible surface: 408.761  Positive charged surface: 282.662  Negative charged surface: 126.099  Volume: 183.75
  Hydrophobic surface: 294.261  Hydrophilic surface: 114.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.