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OTAVA-ZINC00952530

 MMsINC code: MMs02557827
Type: Neutral
Formula: C26H21ClN2O5
SMILES:   Clc1cc(C)c(NC(=O)COC(=O)c2cc3c(cc2)C(=O)N(c2ccc(cc2C)C)C3=O)
cc1
InChI:   InChI=1/C26H21ClN2O5/c1-14-4-9-22(16(3)10-14)29-24(31)19-7-5-17(12-20(19)25(29)32)26(33)34-13-23(30)28-21-8-6-18(27)11-15(21)2/h4-12H,13H2,1-3H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.916 g/mol  logS: -7.6659  SlogP: 4.86136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231394  Sterimol/B1: 3.44131  Sterimol/B2: 4.08427  Sterimol/B3: 4.57916
  Sterimol/B4: 4.76243  Sterimol/L: 24.9972 
 
 Surface and Volume Properties
  Accessible surface: 776.946  Positive charged surface: 395.246  Negative charged surface: 381.701  Volume: 429
  Hydrophobic surface: 636.319  Hydrophilic surface: 140.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.