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PUBCHEM-ZINC05503454

 MMsINC code: MMs03290181
Type: Tautomer
Formula: C10H14O2
SMILES:   OC=1C2CCCC=1C(=O)CC2C
InChI:   InChI=1/C10H14O2/c1-6-5-9(11)8-4-2-3-7(6)10(8)12/h6-7,12H,2-5H2,1H3/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=68.1263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -1.36336  SlogP: 2.2075  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.376444  Sterimol/B1: 3.55583  Sterimol/B2: 3.5662  Sterimol/B3: 3.76257
  Sterimol/B4: 4.80198  Sterimol/L: 9.42138 
 
 Surface and Volume Properties
  Accessible surface: 344.008  Positive charged surface: 225.186  Negative charged surface: 118.823  Volume: 169.5
  Hydrophobic surface: 243.467  Hydrophilic surface: 100.541
 
 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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Parent related molecule:


MMs03290180
PUBCHEM-ZINC05503454