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PUBCHEM-ZINC03744452

 MMsINC code: MMs03067833
Type: Neutral
Formula: C24H25NO3
SMILES:   O(C)c1ccccc1C(N1CCC(CC1)C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H25NO3/c1-28-22-9-5-4-8-21(22)23(25-14-12-18(13-15-25)24(26)27)20-11-10-17-6-2-3-7-19(17)16-20/h2-11,16,18,23H,12-15H2,1H3,(H,26,27)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.468 g/mol  logS: -5.25719  SlogP: 4.8299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167437  Sterimol/B1: 2.39422  Sterimol/B2: 2.83884  Sterimol/B3: 6.21531
  Sterimol/B4: 8.82686  Sterimol/L: 16.2773 
 
 Surface and Volume Properties
  Accessible surface: 635.504  Positive charged surface: 415.53  Negative charged surface: 209.723  Volume: 371.375
  Hydrophobic surface: 544.467  Hydrophilic surface: 91.037
 
 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.