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ASINEX-ZINC04140527

 MMsINC code: MMs00310140
Type: Ionized
Formula: C21H20NO4-
SMILES:   O(C)c1cc(OC)cc2c1NC(C1C2C=CC1)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C21H21NO4/c1-25-14-10-17-15-4-3-5-16(15)19(22-20(17)18(11-14)26-2)12-6-8-13(9-7-12)21(23)24/h3-4,6-11,15-16,19,22H,5H2,1-2H3,(H,23,24)/p-1/t15-,16+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.394 g/mol  logS: -3.95119  SlogP: 2.9893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796304  Sterimol/B1: 3.76164  Sterimol/B2: 3.97105  Sterimol/B3: 5.616
  Sterimol/B4: 5.88413  Sterimol/L: 18.0504 
 
 Surface and Volume Properties
  Accessible surface: 598.029  Positive charged surface: 403.546  Negative charged surface: 194.484  Volume: 338.75
  Hydrophobic surface: 456.259  Hydrophilic surface: 141.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00310139
ASINEX-ZINC04140527