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ASINEX-ZINC04140528

MMsINC code: MMs00310142

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)=90.6389 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: 0.0677901  Sterimol/B1: 3.35097  Sterimol/B2: 3.93421  Sterimol/B3: 5.85665
  Sterimol/B4: 6.00571  Sterimol/L: 17.8829 
 
 Surface and Volume Properties
  Accessible surface: 605.184  Positive charged surface: 406.269  Negative charged surface: 198.915  Volume: 337
  Hydrophobic surface: 460.914  Hydrophilic surface: 144.27
 
 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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MMs00310141
ASINEX-ZINC04140528