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PUBCHEM-ZINC06482491

 MMsINC code: MMs03758845
Type: Neutral
Formula: C11H13NO4
SMILES:   O(C(=O)c1ccccc1)CC(N)C(OC)=O
InChI:   InChI=1/C11H13NO4/c1-15-11(14)9(12)7-16-10(13)8-5-3-2-4-6-8/h2-6,9H,7,12H2,1H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=60.2244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -1.86614  SlogP: 0.3437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398047  Sterimol/B1: 2.36458  Sterimol/B2: 2.9651  Sterimol/B3: 3.88638
  Sterimol/B4: 4.84589  Sterimol/L: 15.3593 
 
 Surface and Volume Properties
  Accessible surface: 461.417  Positive charged surface: 304.838  Negative charged surface: 156.578  Volume: 211.125
  Hydrophobic surface: 332.367  Hydrophilic surface: 129.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.