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ENAMINE-ZINC03518010

 MMsINC code: MMs01487286
Type: Neutral
Formula: C21H23NO6
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C(OC(=O)c1ccc(OC(C)C)cc1)C
InChI:   InChI=1/C21H23NO6/c1-13(2)27-17-7-5-16(6-8-17)21(24)28-14(3)20(23)22-11-15-4-9-18-19(10-15)26-12-25-18/h4-10,13-14H,11-12H2,1-3H3,(H,22,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.416 g/mol  logS: -4.69419  SlogP: 3.3306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368942  Sterimol/B1: 2.58495  Sterimol/B2: 3.30917  Sterimol/B3: 4.81891
  Sterimol/B4: 5.94612  Sterimol/L: 22.7208 
 
 Surface and Volume Properties
  Accessible surface: 702.934  Positive charged surface: 453.174  Negative charged surface: 249.76  Volume: 362.875
  Hydrophobic surface: 503.742  Hydrophilic surface: 199.192
 
 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.