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PUBCHEM-ZINC04681256

 MMsINC code: MMs03155207
Type: Neutral
Formula: C11H15NO4
SMILES:   o1cccc1CNC(=O)CC(CC(O)=O)C
InChI:   InChI=1/C11H15NO4/c1-8(6-11(14)15)5-10(13)12-7-9-3-2-4-16-9/h2-4,8H,5-7H2,1H3,(H,12,13)(H,14,15)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=16.4228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.244 g/mol  logS: -1.75925  SlogP: 1.6631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486557  Sterimol/B1: 2.13761  Sterimol/B2: 2.57098  Sterimol/B3: 3.75499
  Sterimol/B4: 4.80627  Sterimol/L: 16.0337 
 
 Surface and Volume Properties
  Accessible surface: 461.39  Positive charged surface: 281.523  Negative charged surface: 179.868  Volume: 214.125
  Hydrophobic surface: 291.875  Hydrophilic surface: 169.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03155208
PUBCHEM-ZINC04681256