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NCID-ZINC05395996

 MMsINC code: MMs02459364
Type: Neutral
Formula: C7H10O4
SMILES:   O1CC(C(=O)C)C(CO)C1=O
InChI:   InChI=1/C7H10O4/c1-4(9)6-3-11-7(10)5(6)2-8/h5-6,8H,2-3H2,1H3/t5-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: 0.20332  SlogP: -0.6431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225161  Sterimol/B1: 3.04382  Sterimol/B2: 3.44365  Sterimol/B3: 3.97706
  Sterimol/B4: 4.8329  Sterimol/L: 9.45713 
 
 Surface and Volume Properties
  Accessible surface: 319.507  Positive charged surface: 210.246  Negative charged surface: 109.261  Volume: 141
  Hydrophobic surface: 182.832  Hydrophilic surface: 136.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.