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IBS-ZINC02098321

 MMsINC code: MMs01784255
Type: Neutral
Formula: C21H18ClNO6
SMILES:   Clc1ccc(cc1)CC(NC(=O)CC1=CC(Oc2c1ccc(OC)c2)=O)C(O)=O
InChI:   InChI=1/C21H18ClNO6/c1-28-15-6-7-16-13(10-20(25)29-18(16)11-15)9-19(24)23-17(21(26)27)8-12-2-4-14(22)5-3-12/h2-7,10-11,17H,8-9H2,1H3,(H,23,24)(H,26,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.829 g/mol  logS: -5.44496  SlogP: 2.85317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113756  Sterimol/B1: 3.08993  Sterimol/B2: 4.08752  Sterimol/B3: 4.83969
  Sterimol/B4: 9.83343  Sterimol/L: 13.4676 
 
 Surface and Volume Properties
  Accessible surface: 653.661  Positive charged surface: 355.721  Negative charged surface: 297.939  Volume: 363.625
  Hydrophobic surface: 465.675  Hydrophilic surface: 187.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01784256
IBS-ZINC02098321