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MAYBRIDGE-ZINC00146586

 MMsINC code: MMs02140729
Type: Neutral
Formula: C13H15NO4
SMILES:   O(CC(=O)NC1Cc2c(C1)cccc2)CC(O)=O
InChI:   InChI=1/C13H15NO4/c15-12(7-18-8-13(16)17)14-11-5-9-3-1-2-4-10(9)6-11/h1-4,11H,5-8H2,(H,14,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=65.1672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.266 g/mol  logS: -1.91483  SlogP: 0.37114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278234  Sterimol/B1: 3.01746  Sterimol/B2: 3.05918  Sterimol/B3: 3.4154
  Sterimol/B4: 4.31894  Sterimol/L: 17.6393 
 
 Surface and Volume Properties
  Accessible surface: 499.498  Positive charged surface: 319.645  Negative charged surface: 179.853  Volume: 234.25
  Hydrophobic surface: 341.972  Hydrophilic surface: 157.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02140730
MAYBRIDGE-ZINC00146586