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SPECS-ZINC04659961

 MMsINC code: MMs03941903
Type: Neutral
Formula: C25H23NO5
SMILES:   Oc1ccc(NC(=O)C(C)c2cc(ccc2)C(=O)c2ccccc2)cc1C(OCC)=O
InChI:   InChI=1/C25H23NO5/c1-3-31-25(30)21-15-20(12-13-22(21)27)26-24(29)16(2)18-10-7-11-19(14-18)23(28)17-8-5-4-6-9-17/h4-16,27H,3H2,1-2H3,(H,26,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.461 g/mol  logS: -6.03791  SlogP: 4.5421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568622  Sterimol/B1: 2.56822  Sterimol/B2: 3.96497  Sterimol/B3: 4.59222
  Sterimol/B4: 10.6707  Sterimol/L: 19.2257 
 
 Surface and Volume Properties
  Accessible surface: 734.352  Positive charged surface: 445.88  Negative charged surface: 288.472  Volume: 400.25
  Hydrophobic surface: 553.204  Hydrophilic surface: 181.148
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.