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OTAVA-ZINC06143948

 MMsINC code: MMs02607165
Type: Tautomer
Formula: C25H26Cl2N2O5
SMILES:   Clc1cc(ccc1Cl)C1N(CCCN2CCOCC2)C(=O)C(O)=C1C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C25H26Cl2N2O5/c1-33-18-6-3-16(4-7-18)23(30)21-22(17-5-8-19(26)20(27)15-17)29(25(32)24(21)31)10-2-9-28-11-13-34-14-12-28/h3-8,15,22,31H,2,9-14H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.398 g/mol  logS: -5.7727  SlogP: 4.3981  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132626  Sterimol/B1: 2.17684  Sterimol/B2: 3.02983  Sterimol/B3: 7.97969
  Sterimol/B4: 8.25544  Sterimol/L: 19.0645 
 
 Surface and Volume Properties
  Accessible surface: 746.952  Positive charged surface: 464.081  Negative charged surface: 282.871  Volume: 450.375
  Hydrophobic surface: 615.599  Hydrophilic surface: 131.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02607164
OTAVA-ZINC06143948