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ENAMINE-ZINC06566228

 MMsINC code: MMs01675248
Type: Neutral
Formula: C24H33NO5
SMILES:   O(CCC(OCC(=O)NC(C)C12CC3CC(C1)CC(C2)C3)=O)c1ccccc1OC
InChI:   InChI=1/C24H33NO5/c1-16(24-12-17-9-18(13-24)11-19(10-17)14-24)25-22(26)15-30-23(27)7-8-29-21-6-4-3-5-20(21)28-2/h3-6,16-19H,7-15H2,1-2H3,(H,25,26)/t16-,17-,18+,19-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.53 g/mol  logS: -5.99323  SlogP: 3.7284  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0304389  Sterimol/B1: 2.30858  Sterimol/B2: 2.52182  Sterimol/B3: 5.68032
  Sterimol/B4: 7.01293  Sterimol/L: 21.9643 
 
 Surface and Volume Properties
  Accessible surface: 727.365  Positive charged surface: 538.844  Negative charged surface: 188.521  Volume: 407.75
  Hydrophobic surface: 619.995  Hydrophilic surface: 107.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.