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ENAMINE-ZINC03403747

 MMsINC code: MMs01421391
Type: Neutral
Formula: C25H27NO3
SMILES:   O1CCCC1Cn1c(C)c(cc1C)C(=O)COc1ccccc1-c1ccccc1
InChI:   InChI=1/C25H27NO3/c1-18-15-23(19(2)26(18)16-21-11-8-14-28-21)24(27)17-29-25-13-7-6-12-22(25)20-9-4-3-5-10-20/h3-7,9-10,12-13,15,21H,8,11,14,16-17H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.495 g/mol  logS: -5.61992  SlogP: 5.47904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425843  Sterimol/B1: 2.4151  Sterimol/B2: 3.49539  Sterimol/B3: 5.04191
  Sterimol/B4: 8.54096  Sterimol/L: 18.4108 
 
 Surface and Volume Properties
  Accessible surface: 694.445  Positive charged surface: 449.229  Negative charged surface: 240.136  Volume: 399.75
  Hydrophobic surface: 660.362  Hydrophilic surface: 34.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.