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NCID-ZINC06001701

 MMsINC code: MMs02514176
Type: Neutral
Formula: C9H14O4
SMILES:   O1C2C(CC(O)(CC)C2O)CC1=O
InChI:   InChI=1/C9H14O4/c1-2-9(12)4-5-3-6(10)13-7(5)8(9)11/h5,7-8,11-12H,2-4H2,1H3/t5-,7+,8+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=73.4745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.207 g/mol  logS: -0.58031  SlogP: -0.1762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194503  Sterimol/B1: 2.51497  Sterimol/B2: 2.71772  Sterimol/B3: 4.10657
  Sterimol/B4: 5.01071  Sterimol/L: 11.52 
 
 Surface and Volume Properties
  Accessible surface: 359.021  Positive charged surface: 238.101  Negative charged surface: 120.92  Volume: 172.375
  Hydrophobic surface: 186.602  Hydrophilic surface: 172.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.