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ENAMINE-ZINC05936017

 MMsINC code: MMs01645684
Type: Neutral
Formula: C22H27NO4
SMILES:   O1c2c(OCC1CNCC(O)COC1CCCc3c1cccc3)cccc2
InChI:   InChI=1/C22H27NO4/c24-17(14-25-20-11-5-7-16-6-1-2-8-19(16)20)12-23-13-18-15-26-21-9-3-4-10-22(21)27-18/h1-4,6,8-10,17-18,20,23-24H,5,7,11-15H2/t17-,18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -4.01028  SlogP: 2.96657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659783  Sterimol/B1: 2.30458  Sterimol/B2: 3.5004  Sterimol/B3: 5.46419
  Sterimol/B4: 6.34563  Sterimol/L: 20.562 
 
 Surface and Volume Properties
  Accessible surface: 681.713  Positive charged surface: 474.544  Negative charged surface: 207.169  Volume: 367.125
  Hydrophobic surface: 611.306  Hydrophilic surface: 70.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.