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OTAVA-ZINC01792086

MMsINC code: MMs02563732

Type: Ionized
Formula: C27H20ClN2O3-
SMILES:   Clc1cc/2c(OC(=C\C\2=N/C(Cc2c3c([nH]c2)cccc3)C(=O)[O-])c2ccc(
cc2)C)cc1
InChI:   InChI=1/C27H21ClN2O3/c1-16-6-8-17(9-7-16)26-14-23(21-13-19(28)10-11-25(21)33-26)30-24(27(31)32)12-18-15-29-22-5-3-2-4-20(18)22/h2-11,13-15,24,29H,12H2,1H3,(H,31,32)/p-1/b30-23-/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.921 g/mol  logS: -8.22703  SlogP: 4.71349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210531  Sterimol/B1: 5.14708  Sterimol/B2: 5.333  Sterimol/B3: 5.66798
  Sterimol/B4: 6.67029  Sterimol/L: 15.2299 
 
 Surface and Volume Properties
  Accessible surface: 687.477  Positive charged surface: 345.81  Negative charged surface: 338.353  Volume: 424.75
  Hydrophobic surface: 559.387  Hydrophilic surface: 128.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0

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MMs02563731
OTAVA-ZINC01792086