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ENAMINE-ZINC05213214

 MMsINC code: MMs01599090
Type: Neutral
Formula: C21H23NO7
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C(OC(=O)c1cc(OCC)c(OC)cc1)C
InChI:   InChI=1/C21H23NO7/c1-4-26-19-10-15(6-8-16(19)25-3)21(24)29-13(2)20(23)22-11-14-5-7-17-18(9-14)28-12-27-17/h5-10,13H,4,11-12H2,1-3H3,(H,22,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.415 g/mol  logS: -4.41736  SlogP: 2.9507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341352  Sterimol/B1: 2.55626  Sterimol/B2: 3.8174  Sterimol/B3: 4.30623
  Sterimol/B4: 8.29195  Sterimol/L: 21.3742 
 
 Surface and Volume Properties
  Accessible surface: 713.739  Positive charged surface: 494.511  Negative charged surface: 219.227  Volume: 374.75
  Hydrophobic surface: 525.525  Hydrophilic surface: 188.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.