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OTAVA-ZINC01916995

 MMsINC code: MMs02566722
Type: Neutral
Formula: C22H21ClN2O5
SMILES:   Clc1ccc(NC(=O)COC(=O)C(N2C(=O)c3c(cccc3)C2=O)CC(C)C)cc1
InChI:   InChI=1/C22H21ClN2O5/c1-13(2)11-18(25-20(27)16-5-3-4-6-17(16)21(25)28)22(29)30-12-19(26)24-15-9-7-14(23)8-10-15/h3-10,13,18H,11-12H2,1-2H3,(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.872 g/mol  logS: -6.63304  SlogP: 3.5326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507988  Sterimol/B1: 2.24656  Sterimol/B2: 2.68262  Sterimol/B3: 5.3583
  Sterimol/B4: 8.25428  Sterimol/L: 21.2461 
 
 Surface and Volume Properties
  Accessible surface: 704.518  Positive charged surface: 373.215  Negative charged surface: 331.302  Volume: 386.25
  Hydrophobic surface: 538.883  Hydrophilic surface: 165.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.