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NCID-ZINC05662608

 MMsINC code: MMs02483595
Type: Neutral
Formula: C8H11NO5
SMILES:   O1C(CC(NC(OC)=O)C1=O)C1OC1
InChI:   InChI=1/C8H11NO5/c1-12-8(11)9-4-2-5(6-3-13-6)14-7(4)10/h4-6H,2-3H2,1H3,(H,9,11)/t4-,5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=21.9065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.178 g/mol  logS: -0.89019  SlogP: -0.5747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0852455  Sterimol/B1: 2.52166  Sterimol/B2: 3.16169  Sterimol/B3: 3.85839
  Sterimol/B4: 4.35653  Sterimol/L: 13.1659 
 
 Surface and Volume Properties
  Accessible surface: 397.959  Positive charged surface: 254.41  Negative charged surface: 143.549  Volume: 174.375
  Hydrophobic surface: 251.231  Hydrophilic surface: 146.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.