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CHEMDIV-ZINC00956381

 MMsINC code: MMs00860335
Type: Neutral
Formula: C21H21ClN2O4
SMILES:   Clc1c(cc(OCC(=O)NC(Cc2c3c([nH]c2)cccc3)C(O)=O)cc1C)C
InChI:   InChI=1/C21H21ClN2O4/c1-12-7-15(8-13(2)20(12)22)28-11-19(25)24-18(21(26)27)9-14-10-23-17-6-4-3-5-16(14)17/h3-8,10,18,23H,9,11H2,1-2H3,(H,24,25)(H,26,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.862 g/mol  logS: -4.77817  SlogP: 3.62901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112307  Sterimol/B1: 2.46362  Sterimol/B2: 5.1623  Sterimol/B3: 5.84155
  Sterimol/B4: 7.43544  Sterimol/L: 16.0257 
 
 Surface and Volume Properties
  Accessible surface: 665.306  Positive charged surface: 367.425  Negative charged surface: 295.364  Volume: 366.375
  Hydrophobic surface: 493.576  Hydrophilic surface: 171.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00860336
CHEMDIV-ZINC00956381