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PUBCHEM-ZINC06273065

 MMsINC code: MMs03651910
Type: Neutral
Formula: C10H18O2
SMILES:   OC(=O)/C(=C/CC(C)C)/CCC
InChI:   InChI=1/C10H18O2/c1-4-5-9(10(11)12)7-6-8(2)3/h7-8H,4-6H2,1-3H3,(H,11,12)/b9-7-

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Potential Energy
Epot(MMFF94)=15.3978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -3.00606  SlogP: 2.8436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970538  Sterimol/B1: 2.78895  Sterimol/B2: 2.95047  Sterimol/B3: 3.37069
  Sterimol/B4: 6.18948  Sterimol/L: 12.1597 
 
 Surface and Volume Properties
  Accessible surface: 411.257  Positive charged surface: 279.478  Negative charged surface: 131.778  Volume: 192.375
  Hydrophobic surface: 260.444  Hydrophilic surface: 150.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03651911
PUBCHEM-ZINC06273065