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OTAVA-ZINC04291040

 MMsINC code: MMs02583470
Type: Neutral
Formula: C26H28N2O6
SMILES:   O(C(=O)c1ccc(cc1)C)CCCNc1c2cc(ccc2ncc1C(OCC)=O)C(OCC)=O
InChI:   InChI=1/C26H28N2O6/c1-4-32-25(30)19-11-12-22-20(15-19)23(21(16-28-22)26(31)33-5-2)27-13-6-14-34-24(29)18-9-7-17(3)8-10-18/h7-12,15-16H,4-6,13-14H2,1-3H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.518 g/mol  logS: -6.03952  SlogP: 4.55562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379556  Sterimol/B1: 2.53326  Sterimol/B2: 3.66877  Sterimol/B3: 4.08127
  Sterimol/B4: 16.1195  Sterimol/L: 19.9942 
 
 Surface and Volume Properties
  Accessible surface: 841.039  Positive charged surface: 571.11  Negative charged surface: 264.248  Volume: 448.625
  Hydrophobic surface: 656.312  Hydrophilic surface: 184.727
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.