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OTAVA-ZINC00934730

MMsINC code: MMs02556304

Type: Neutral
Formula: C22H16ClNO3
SMILES:   Clc1cc2c(nc(cc2C(O)=O)-c2oc(cc2)-c2ccc(cc2)CC)cc1
InChI:   InChI=1/C22H16ClNO3/c1-2-13-3-5-14(6-4-13)20-9-10-21(27-20)19-12-17(22(25)26)16-11-15(23)7-8-18(16)24-19/h3-12H,2H2,1H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.0051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.827 g/mol  logS: -8.02406  SlogP: 6.07577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00902735  Sterimol/B1: 2.03661  Sterimol/B2: 3.45261  Sterimol/B3: 5.15178
  Sterimol/B4: 5.55694  Sterimol/L: 20.757 
 
 Surface and Volume Properties
  Accessible surface: 647.69  Positive charged surface: 329.645  Negative charged surface: 311.494  Volume: 345.375
  Hydrophobic surface: 510.723  Hydrophilic surface: 136.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs02556305
OTAVA-ZINC00934730