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OTAVA-ZINC00952113

 MMsINC code: MMs02557798
Type: Neutral
Formula: C24H23ClN2O4
SMILES:   Clc1cc(NC(=O)c2ccc(OCC(=O)Nc3cc(ccc3C)C)cc2)ccc1OC
InChI:   InChI=1/C24H23ClN2O4/c1-15-4-5-16(2)21(12-15)27-23(28)14-31-19-9-6-17(7-10-19)24(29)26-18-8-11-22(30-3)20(25)13-18/h4-13H,14H2,1-3H3,(H,26,29)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.911 g/mol  logS: -6.82074  SlogP: 5.23524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00637919  Sterimol/B1: 2.42218  Sterimol/B2: 2.43115  Sterimol/B3: 3.26178
  Sterimol/B4: 7.41967  Sterimol/L: 24.6247 
 
 Surface and Volume Properties
  Accessible surface: 753.086  Positive charged surface: 439.615  Negative charged surface: 313.471  Volume: 408.25
  Hydrophobic surface: 668.164  Hydrophilic surface: 84.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.