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CHEMBRIDGE-ZINC01530003

 MMsINC code: MMs00694626
Type: Neutral
Formula: C9H16O5
SMILES:   O(C(=O)C(C(O)C(OCC)=O)C)CC
InChI:   InChI=1/C9H16O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=23.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.222 g/mol  logS: -0.94245  SlogP: 0.1096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827359  Sterimol/B1: 2.67778  Sterimol/B2: 3.27671  Sterimol/B3: 3.64141
  Sterimol/B4: 5.43743  Sterimol/L: 14.5569 
 
 Surface and Volume Properties
  Accessible surface: 439.95  Positive charged surface: 306.669  Negative charged surface: 133.281  Volume: 196.875
  Hydrophobic surface: 275.93  Hydrophilic surface: 164.02
 
 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.