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CHEMSTAR-ZINC03154722

 MMsINC code: MMs01084569
Type: Neutral
Formula: C25H38NO4P
SMILES:   P(OCC)(OCC)(=O)C(Nc1ccccc1)c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C
InChI:   InChI=1/C25H38NO4P/c1-9-29-31(28,30-10-2)23(26-19-14-12-11-13-15-19)18-16-20(24(3,4)5)22(27)21(17-18)25(6,7)8/h11-17,23,26-27H,9-10H2,1-8H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.556 g/mol  logS: -6.55554  SlogP: 6.3893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.307773  Sterimol/B1: 2.30207  Sterimol/B2: 3.92864  Sterimol/B3: 6.00404
  Sterimol/B4: 11.1449  Sterimol/L: 14.3205 
 
 Surface and Volume Properties
  Accessible surface: 749.679  Positive charged surface: 496.326  Negative charged surface: 253.352  Volume: 457
  Hydrophobic surface: 569.978  Hydrophilic surface: 179.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.