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IBS-ZINC00506651

 MMsINC code: MMs01742508
Type: Neutral
Formula: C13H17NO4
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NC)(C(O)=O)C
InChI:   InChI=1/C13H17NO4/c1-13(12(16)17,8-11(15)14-2)9-4-6-10(18-3)7-5-9/h4-7H,8H2,1-3H3,(H,14,15)(H,16,17)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -1.59695  SlogP: 1.1736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853688  Sterimol/B1: 2.33548  Sterimol/B2: 2.95012  Sterimol/B3: 5.16904
  Sterimol/B4: 5.75469  Sterimol/L: 15.0822 
 
 Surface and Volume Properties
  Accessible surface: 477.614  Positive charged surface: 349.559  Negative charged surface: 128.055  Volume: 241.375
  Hydrophobic surface: 340.565  Hydrophilic surface: 137.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01742509
IBS-ZINC00506651