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IBS-ZINC02104000

 MMsINC code: MMs01785771
Type: Neutral
Formula: C20H16ClNO6
SMILES:   Clc1ccc(cc1)CC(NC(=O)CC1=CC(Oc2c1ccc(O)c2)=O)C(O)=O
InChI:   InChI=1/C20H16ClNO6/c21-13-3-1-11(2-4-13)7-16(20(26)27)22-18(24)8-12-9-19(25)28-17-10-14(23)5-6-15(12)17/h1-6,9-10,16,23H,7-8H2,(H,22,24)(H,26,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.802 g/mol  logS: -5.03263  SlogP: 2.55017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770293  Sterimol/B1: 2.4609  Sterimol/B2: 4.62935  Sterimol/B3: 6.08646
  Sterimol/B4: 6.0888  Sterimol/L: 16.6117 
 
 Surface and Volume Properties
  Accessible surface: 621.835  Positive charged surface: 315.709  Negative charged surface: 306.126  Volume: 347.25
  Hydrophobic surface: 398.032  Hydrophilic surface: 223.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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: 1
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Ions/Tautomers related molecules


MMs01785772
IBS-ZINC02104000