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ASINEX-ZINC00873846

 MMsINC code: MMs00202984
Type: Ionized
Formula: C13H16NO5-
SMILES:   O(C(C)C)c1ccc(cc1)C(=O)NC(C(=O)[O-])CO
InChI:   InChI=1/C13H17NO5/c1-8(2)19-10-5-3-9(4-6-10)12(16)14-11(7-15)13(17)18/h3-6,8,11,15H,7H2,1-2H3,(H,14,16)(H,17,18)/p-1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.273 g/mol  logS: -2.28956  SlogP: -0.6856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614447  Sterimol/B1: 2.56532  Sterimol/B2: 3.73756  Sterimol/B3: 4.38642
  Sterimol/B4: 4.64511  Sterimol/L: 15.5496 
 
 Surface and Volume Properties
  Accessible surface: 496.592  Positive charged surface: 288.571  Negative charged surface: 208.021  Volume: 249
  Hydrophobic surface: 305.13  Hydrophilic surface: 191.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00202983
ASINEX-ZINC00873846