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ASINEX-ZINC00292090

 MMsINC code: MMs00110981
Type: Ionized
Formula: C14H18NO4-
SMILES:   O(CCC(C)C)c1ccc(cc1)C(=O)NCC(=O)[O-]
InChI:   InChI=1/C14H19NO4/c1-10(2)7-8-19-12-5-3-11(4-6-12)14(18)15-9-13(16)17/h3-6,10H,7-9H2,1-2H3,(H,15,18)(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.301 g/mol  logS: -3.3971  SlogP: 0.5912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253764  Sterimol/B1: 2.37039  Sterimol/B2: 2.9173  Sterimol/B3: 3.97192
  Sterimol/B4: 6.11109  Sterimol/L: 18.0175 
 
 Surface and Volume Properties
  Accessible surface: 534.195  Positive charged surface: 329.23  Negative charged surface: 204.965  Volume: 259.625
  Hydrophobic surface: 355.507  Hydrophilic surface: 178.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00110980
ASINEX-ZINC00292090