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IBS-ZINC01079674

 MMsINC code: MMs01760760
Type: Neutral
Formula: C21H25NO5
SMILES:   O1c2c(OCC1CCC(=O)NCCc1cc(OC)c(OC)cc1)cccc2
InChI:   InChI=1/C21H25NO5/c1-24-17-9-7-15(13-20(17)25-2)11-12-22-21(23)10-8-16-14-26-18-5-3-4-6-19(18)27-16/h3-7,9,13,16H,8,10-12,14H2,1-2H3,(H,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -3.82087  SlogP: 2.98267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334037  Sterimol/B1: 2.38356  Sterimol/B2: 2.64339  Sterimol/B3: 4.71051
  Sterimol/B4: 7.07544  Sterimol/L: 22.404 
 
 Surface and Volume Properties
  Accessible surface: 695.137  Positive charged surface: 518.178  Negative charged surface: 176.959  Volume: 362.75
  Hydrophobic surface: 613.007  Hydrophilic surface: 82.13
 
 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.