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AURORAFEINCHEMIE-ZINC03068346

 MMsINC code: MMs00455537
Type: Ionized
Formula: C13H16NO4-
SMILES:   O(C)c1ccc(cc1)C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C13H17NO4/c1-8(2)11(13(16)17)14-12(15)9-4-6-10(18-3)7-5-9/h4-8,11H,1-3H3,(H,14,15)(H,16,17)/p-1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.274 g/mol  logS: -2.56843  SlogP: 0.1995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459098  Sterimol/B1: 2.6781  Sterimol/B2: 3.72285  Sterimol/B3: 4.1629
  Sterimol/B4: 4.55696  Sterimol/L: 15.3977 
 
 Surface and Volume Properties
  Accessible surface: 477.263  Positive charged surface: 298.909  Negative charged surface: 178.355  Volume: 242.625
  Hydrophobic surface: 328.687  Hydrophilic surface: 148.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00455536
AURORAFEINCHEMIE-ZINC03068346