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CHEMBRIDGE-ZINC02882063

MMsINC code: MMs00734388

Type: Neutral
Formula: C21H12ClNO5
SMILES:   Clc1cc2c(nc(cc2C(O)=O)-c2oc(cc2)-c2ccccc2C(O)=O)cc1
InChI:   InChI=1/C21H12ClNO5/c22-11-5-6-16-14(9-11)15(21(26)27)10-17(23-16)19-8-7-18(28-19)12-3-1-2-4-13(12)20(24)25/h1-10H,(H,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.7879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.782 g/mol  logS: -7.00432  SlogP: 5.2116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417789  Sterimol/B1: 2.10997  Sterimol/B2: 3.79636  Sterimol/B3: 4.98461
  Sterimol/B4: 6.5421  Sterimol/L: 18.7664 
 
 Surface and Volume Properties
  Accessible surface: 616.927  Positive charged surface: 305.759  Negative charged surface: 306.203  Volume: 336
  Hydrophobic surface: 431.354  Hydrophilic surface: 185.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00734389
CHEMBRIDGE-ZINC02882063