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CHEMBRIDGE-ZINC01118864

 MMsINC code: MMs00664005
Type: Neutral
Formula: C23H25NO3
SMILES:   OC1(c2c(N(CCC)C1=O)cccc2)CC(=O)c1cc2CCCCc2cc1
InChI:   InChI=1/C23H25NO3/c1-2-13-24-20-10-6-5-9-19(20)23(27,22(24)26)15-21(25)18-12-11-16-7-3-4-8-17(16)14-18/h5-6,9-12,14,27H,2-4,7-8,13,15H2,1H3/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=85.7589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.457 g/mol  logS: -5.78723  SlogP: 4.09404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775719  Sterimol/B1: 2.1684  Sterimol/B2: 2.76152  Sterimol/B3: 5.34027
  Sterimol/B4: 9.60861  Sterimol/L: 17.082 
 
 Surface and Volume Properties
  Accessible surface: 626.987  Positive charged surface: 414.362  Negative charged surface: 212.625  Volume: 362.375
  Hydrophobic surface: 533.578  Hydrophilic surface: 93.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.