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ENAMINE-ZINC03378111

 MMsINC code: MMs01405192
Type: Neutral
Formula: C21H23NO7
SMILES:   O(C)c1cc(ccc1OC)\C=C\C(OCC(=O)Nc1cc(OC)c(OC)cc1)=O
InChI:   InChI=1/C21H23NO7/c1-25-16-8-5-14(11-18(16)27-3)6-10-21(24)29-13-20(23)22-15-7-9-17(26-2)19(12-15)28-4/h5-12H,13H2,1-4H3,(H,22,23)/b10-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.415 g/mol  logS: -4.47038  SlogP: 2.9161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129218  Sterimol/B1: 1.969  Sterimol/B2: 2.86718  Sterimol/B3: 3.61781
  Sterimol/B4: 7.53062  Sterimol/L: 21.5198 
 
 Surface and Volume Properties
  Accessible surface: 732.485  Positive charged surface: 543.739  Negative charged surface: 188.746  Volume: 376.25
  Hydrophobic surface: 606.383  Hydrophilic surface: 126.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.