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IBS-ZINC00187767

 MMsINC code: MMs01731753
Type: Neutral
Formula: C19H18N2O4
SMILES:   O(C)c1ccc(cc1O)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C19H18N2O4/c1-25-16-7-6-10(8-15(16)22)17-18-12(9-14(21-17)19(23)24)11-4-2-3-5-13(11)20-18/h2-8,14,17,20-22H,9H2,1H3,(H,23,24)/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.363 g/mol  logS: -3.20424  SlogP: 2.66587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157541  Sterimol/B1: 2.61433  Sterimol/B2: 4.61421  Sterimol/B3: 5.52742
  Sterimol/B4: 6.39455  Sterimol/L: 15.0533 
 
 Surface and Volume Properties
  Accessible surface: 567.689  Positive charged surface: 382.683  Negative charged surface: 179.847  Volume: 311.625
  Hydrophobic surface: 393.423  Hydrophilic surface: 174.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.