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ENAMINE-ZINC05631807

 MMsINC code: MMs01628950
Type: Neutral
Formula: C21H26BrNO3
SMILES:   BrC12CC3(CC(C1)CC(C3)C2)CC(=O)NCC1Oc2c(OC1)cccc2
InChI:   InChI=1/C21H26BrNO3/c22-21-8-14-5-15(9-21)7-20(6-14,13-21)10-19(24)23-11-16-12-25-17-3-1-2-4-18(17)26-16/h1-4,14-16H,5-13H2,(H,23,24)/t14-,15+,16-,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.347 g/mol  logS: -5.48354  SlogP: 4.4865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566074  Sterimol/B1: 3.52246  Sterimol/B2: 3.66863  Sterimol/B3: 5.60756
  Sterimol/B4: 5.63344  Sterimol/L: 18.3474 
 
 Surface and Volume Properties
  Accessible surface: 636.928  Positive charged surface: 418.288  Negative charged surface: 218.64  Volume: 361.125
  Hydrophobic surface: 514.904  Hydrophilic surface: 122.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.