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ENAMINE-ZINC03302019

 MMsINC code: MMs01359115
Type: Neutral
Formula: C24H23NO6
SMILES:   o1cccc1C(=O)NC(Cc1ccccc1)C(OCc1cc(ccc1OC)C(=O)C)=O
InChI:   InChI=1/C24H23NO6/c1-16(26)18-10-11-21(29-2)19(14-18)15-31-24(28)20(13-17-7-4-3-5-8-17)25-23(27)22-9-6-12-30-22/h3-12,14,20H,13,15H2,1-2H3,(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.449 g/mol  logS: -5.65067  SlogP: 3.84167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333857  Sterimol/B1: 3.25276  Sterimol/B2: 3.66511  Sterimol/B3: 3.76713
  Sterimol/B4: 9.38994  Sterimol/L: 16.8079 
 
 Surface and Volume Properties
  Accessible surface: 723.18  Positive charged surface: 430.095  Negative charged surface: 293.086  Volume: 401
  Hydrophobic surface: 615.91  Hydrophilic surface: 107.27
 
 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.