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ENAMINE-ZINC05617527

 MMsINC code: MMs01628399
Type: Neutral
Formula: C21H27NO3
SMILES:   O1c2c(OCC1C(=O)NCCC13CC4CC(C1)CC(C3)C4)cccc2
InChI:   InChI=1/C21H27NO3/c23-20(19-13-24-17-3-1-2-4-18(17)25-19)22-6-5-21-10-14-7-15(11-21)9-16(8-14)12-21/h1-4,14-16,19H,5-13H2,(H,22,23)/t14-,15+,16-,19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.451 g/mol  logS: -6.66689  SlogP: 3.5491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459891  Sterimol/B1: 3.75841  Sterimol/B2: 3.80247  Sterimol/B3: 4.01333
  Sterimol/B4: 4.23097  Sterimol/L: 18.8785 
 
 Surface and Volume Properties
  Accessible surface: 599.918  Positive charged surface: 434.65  Negative charged surface: 165.268  Volume: 337.125
  Hydrophobic surface: 535.317  Hydrophilic surface: 64.601
 
 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.