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IBS-ZINC02133814

 MMsINC code: MMs01793542
Type: Neutral
Formula: C23H31NO5
SMILES:   O(C)c1cc(OC)ccc1CCCC(NC(=O)Cc1cc(OC)c(OC)cc1)C
InChI:   InChI=1/C23H31NO5/c1-16(7-6-8-18-10-11-19(26-2)15-21(18)28-4)24-23(25)14-17-9-12-20(27-3)22(13-17)29-5/h9-13,15-16H,6-8,14H2,1-5H3,(H,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.503 g/mol  logS: -4.35412  SlogP: 3.79104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950044  Sterimol/B1: 2.07256  Sterimol/B2: 2.6857  Sterimol/B3: 6.60607
  Sterimol/B4: 10.626  Sterimol/L: 19.629 
 
 Surface and Volume Properties
  Accessible surface: 752.585  Positive charged surface: 604.381  Negative charged surface: 148.204  Volume: 405.625
  Hydrophobic surface: 674.284  Hydrophilic surface: 78.301
 
 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.