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NCID-ZINC05539150

 MMsINC code: MMs02471131
Type: Neutral
Formula: C9H15NO6
SMILES:   O=C1NC(=O)CC(C1)C(O)C(O)C(O)CO
InChI:   InChI=1/C9H15NO6/c11-3-5(12)9(16)8(15)4-1-6(13)10-7(14)2-4/h4-5,8-9,11-12,15-16H,1-3H2,(H,10,13,14)/t5-,8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=45.1978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.22 g/mol  logS: 0.67073  SlogP: -2.8858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10477  Sterimol/B1: 3.23823  Sterimol/B2: 3.28893  Sterimol/B3: 3.68157
  Sterimol/B4: 5.05688  Sterimol/L: 13.3828 
 
 Surface and Volume Properties
  Accessible surface: 418.953  Positive charged surface: 267.028  Negative charged surface: 151.926  Volume: 198.5
  Hydrophobic surface: 135.78  Hydrophilic surface: 283.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.