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IBS-ZINC02113918

 MMsINC code: MMs01788257
Type: Neutral
Formula: C23H22ClNO6
SMILES:   Clc1ccc(cc1)CC(NC(=O)CC=1C(Oc2c(C=1C)c(OC)cc(c2)C)=O)C(O)=O
InChI:   InChI=1/C23H22ClNO6/c1-12-8-18(30-3)21-13(2)16(23(29)31-19(21)9-12)11-20(26)25-17(22(27)28)10-14-4-6-15(24)7-5-14/h4-9,17H,10-11H2,1-3H3,(H,25,26)(H,27,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.883 g/mol  logS: -6.24928  SlogP: 3.55169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743238  Sterimol/B1: 2.89782  Sterimol/B2: 4.69497  Sterimol/B3: 4.93085
  Sterimol/B4: 7.88128  Sterimol/L: 16.277 
 
 Surface and Volume Properties
  Accessible surface: 697.186  Positive charged surface: 405.169  Negative charged surface: 292.017  Volume: 398
  Hydrophobic surface: 537.211  Hydrophilic surface: 159.975
 
 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


MMs01788258
IBS-ZINC02113918