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OTAVA-ZINC06143955

 MMsINC code: MMs02607228
Type: Tautomer
Formula: C24H24Cl2N2O5
SMILES:   Clc1cc(ccc1Cl)C\1N(CCN2CCOCC2)C(=O)C(=O)/C/1=C(\O)/c1ccc(OC)
cc1
InChI:   InChI=1/C24H24Cl2N2O5/c1-32-17-5-2-15(3-6-17)22(29)20-21(16-4-7-18(25)19(26)14-16)28(24(31)23(20)30)9-8-27-10-12-33-13-11-27/h2-7,14,21,29H,8-13H2,1H3/b22-20+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.371 g/mol  logS: -5.57093  SlogP: 3.8514  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0886301  Sterimol/B1: 2.36494  Sterimol/B2: 3.82382  Sterimol/B3: 4.90224
  Sterimol/B4: 10.3913  Sterimol/L: 19.7447 
 
 Surface and Volume Properties
  Accessible surface: 744.854  Positive charged surface: 448.9  Negative charged surface: 295.954  Volume: 433
  Hydrophobic surface: 631.693  Hydrophilic surface: 113.161
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02607224
OTAVA-ZINC06143955