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OTAVA-ZINC00952539

 MMsINC code: MMs02557835
Type: Neutral
Formula: C25H18Cl2N2O5
SMILES:   Clc1cc(NC(=O)COC(=O)c2cc3c(cc2)C(=O)N(c2ccc(cc2C)C)C3=O)cc(C
l)c1
InChI:   InChI=1/C25H18Cl2N2O5/c1-13-3-6-21(14(2)7-13)29-23(31)19-5-4-15(8-20(19)24(29)32)25(33)34-12-22(30)28-18-10-16(26)9-17(27)11-18/h3-11H,12H2,1-2H3,(H,28,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.334 g/mol  logS: -8.23972  SlogP: 5.20634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257742  Sterimol/B1: 3.47511  Sterimol/B2: 4.27969  Sterimol/B3: 4.90314
  Sterimol/B4: 5.63667  Sterimol/L: 25.1675 
 
 Surface and Volume Properties
  Accessible surface: 781.285  Positive charged surface: 360.052  Negative charged surface: 421.233  Volume: 428
  Hydrophobic surface: 631.472  Hydrophilic surface: 149.813
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.