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NCID-ZINC01600433

 MMsINC code: MMs02253591
Type: Neutral
Formula: C10H16O3
SMILES:   O(CC)C(=O)/C(=C\CCC)/C(=O)C
InChI:   InChI=1/C10H16O3/c1-4-6-7-9(8(3)11)10(12)13-5-2/h7H,4-6H2,1-3H3/b9-7-

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Potential Energy
Epot(MMFF94)=23.0671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.235 g/mol  logS: -2.53129  SlogP: 1.865  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105786  Sterimol/B1: 3.08935  Sterimol/B2: 3.33367  Sterimol/B3: 4.19379
  Sterimol/B4: 6.40817  Sterimol/L: 11.0981 
 
 Surface and Volume Properties
  Accessible surface: 433.966  Positive charged surface: 287.082  Negative charged surface: 146.884  Volume: 196.375
  Hydrophobic surface: 308.143  Hydrophilic surface: 125.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.