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ENAMINE-ZINC03224641

 MMsINC code: MMs01315348
Type: Neutral
Formula: C23H27NO4
SMILES:   O(C)c1cc2c(cc1C(OCC(=O)NC(C)C1C3CC(C1)CC3)=O)cccc2
InChI:   InChI=1/C23H27NO4/c1-14(19-10-15-7-8-18(19)9-15)24-22(25)13-28-23(26)20-11-16-5-3-4-6-17(16)12-21(20)27-2/h3-6,11-12,14-15,18-19H,7-10,13H2,1-2H3,(H,24,25)/t14-,15+,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.472 g/mol  logS: -6.7822  SlogP: 3.9461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420802  Sterimol/B1: 2.12177  Sterimol/B2: 5.06657  Sterimol/B3: 6.66393
  Sterimol/B4: 6.88736  Sterimol/L: 19.6299 
 
 Surface and Volume Properties
  Accessible surface: 685.667  Positive charged surface: 470.692  Negative charged surface: 202.993  Volume: 376.375
  Hydrophobic surface: 589.622  Hydrophilic surface: 96.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.