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ENAMINE-ZINC03453101

 MMsINC code: MMs01451979
Type: Neutral
Formula: C23H27NO6
SMILES:   O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C23H27NO6/c1-27-19-11-15(12-20(28-2)23(19)29-3)13-22(26)30-14-21(25)24-18-10-6-8-16-7-4-5-9-17(16)18/h4-5,7,9,11-12,18H,6,8,10,13-14H2,1-3H3,(H,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.47 g/mol  logS: -4.82055  SlogP: 3.08734  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0245876  Sterimol/B1: 2.36236  Sterimol/B2: 2.57395  Sterimol/B3: 4.30246
  Sterimol/B4: 9.35134  Sterimol/L: 20.9575 
 
 Surface and Volume Properties
  Accessible surface: 739.551  Positive charged surface: 568.583  Negative charged surface: 170.968  Volume: 395.625
  Hydrophobic surface: 644.857  Hydrophilic surface: 94.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.