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NCID-ZINC01644990

 MMsINC code: MMs02285981
Type: Neutral
Formula: C9H16O3
SMILES:   O(CC)C(=O)\C=C\CC(O)CC
InChI:   InChI=1/C9H16O3/c1-3-8(10)6-5-7-9(11)12-4-2/h5,7-8,10H,3-4,6H2,1-2H3/b7-5+/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=18.9811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.224 g/mol  logS: -1.0401  SlogP: 1.2667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049281  Sterimol/B1: 2.277  Sterimol/B2: 2.96628  Sterimol/B3: 3.44032
  Sterimol/B4: 3.89749  Sterimol/L: 15.5232 
 
 Surface and Volume Properties
  Accessible surface: 426.19  Positive charged surface: 298.333  Negative charged surface: 127.856  Volume: 185.125
  Hydrophobic surface: 286.586  Hydrophilic surface: 139.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.