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IBS-ZINC00630496

 MMsINC code: MMs01755869
Type: Neutral
Formula: C21H21NO5
SMILES:   o1ncc(c1-c1cc(CCC)c(OC)cc1O)-c1cc2OCCOc2cc1
InChI:   InChI=1/C21H21NO5/c1-3-4-14-9-15(17(23)11-19(14)24-2)21-16(12-22-27-21)13-5-6-18-20(10-13)26-8-7-25-18/h5-6,9-12,23H,3-4,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.401 g/mol  logS: -5.98173  SlogP: 4.44647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161853  Sterimol/B1: 2.00531  Sterimol/B2: 2.3677  Sterimol/B3: 6.07268
  Sterimol/B4: 10.2943  Sterimol/L: 15.1164 
 
 Surface and Volume Properties
  Accessible surface: 628.32  Positive charged surface: 466.794  Negative charged surface: 161.526  Volume: 349.5
  Hydrophobic surface: 510.141  Hydrophilic surface: 118.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.