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OTAVA-ZINC01769770

 MMsINC code: MMs02561485
Type: Neutral
Formula: C25H20Cl2N2O4
SMILES:   Clc1cc(Cl)ccc1-c1oc(cc1)\C=C(/C(=O)Nc1ccc(cc1)C(OCCCC)=O)\C#
N
InChI:   InChI=1/C25H20Cl2N2O4/c1-2-3-12-32-25(31)16-4-7-19(8-5-16)29-24(30)17(15-28)13-20-9-11-23(33-20)21-10-6-18(26)14-22(21)27/h4-11,13-14H,2-3,12H2,1H3,(H,29,30)/b17-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.351 g/mol  logS: -9.28891  SlogP: 6.75598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141846  Sterimol/B1: 2.964  Sterimol/B2: 3.16054  Sterimol/B3: 3.85929
  Sterimol/B4: 6.82296  Sterimol/L: 26.3999 
 
 Surface and Volume Properties
  Accessible surface: 802.365  Positive charged surface: 413.134  Negative charged surface: 389.23  Volume: 434.75
  Hydrophobic surface: 650.466  Hydrophilic surface: 151.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.