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PUBCHEM-ZINC00402331

 MMsINC code: MMs02676187
Type: Neutral
Formula: C10H13NO4
SMILES:   O(C(=O)c1c(c[nH]c1C(OC)=O)C)CC
InChI:   InChI=1/C10H13NO4/c1-4-15-9(12)7-6(2)5-11-8(7)10(13)14-3/h5,11H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=29.1019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.217 g/mol  logS: -1.23216  SlogP: 1.28642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816704  Sterimol/B1: 2.10105  Sterimol/B2: 2.25454  Sterimol/B3: 4.44293
  Sterimol/B4: 7.82173  Sterimol/L: 12.1708 
 
 Surface and Volume Properties
  Accessible surface: 443.777  Positive charged surface: 305.704  Negative charged surface: 138.073  Volume: 200.5
  Hydrophobic surface: 301.631  Hydrophilic surface: 142.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.