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ASINEX-ZINC00818210

 MMsINC code: MMs00179718
Type: Neutral
Formula: C23H29NO4
SMILES:   O1CCC(CC1)(C(=O)NC(Cc1ccccc1)C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C23H29NO4/c1-17(15-18-7-5-4-6-8-18)24-22(25)23(11-13-28-14-12-23)19-9-10-20(26-2)21(16-19)27-3/h4-10,16-17H,11-15H2,1-3H3,(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.488 g/mol  logS: -4.29396  SlogP: 3.49937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264789  Sterimol/B1: 2.42523  Sterimol/B2: 5.05784  Sterimol/B3: 5.16382
  Sterimol/B4: 8.07885  Sterimol/L: 16.2531 
 
 Surface and Volume Properties
  Accessible surface: 626.988  Positive charged surface: 465.024  Negative charged surface: 161.964  Volume: 387.375
  Hydrophobic surface: 565.307  Hydrophilic surface: 61.681
 
 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.