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NCID-ZINC05062920

 MMsINC code: MMs02434685
Type: Neutral
Formula: C21H24N2O6
SMILES:   Oc1ccc(cc1)CC(NC(=O)CNC(OCc1ccccc1)=O)C(OCC)=O
InChI:   InChI=1/C21H24N2O6/c1-2-28-20(26)18(12-15-8-10-17(24)11-9-15)23-19(25)13-22-21(27)29-14-16-6-4-3-5-7-16/h3-11,18,24H,2,12-14H2,1H3,(H,22,27)(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.431 g/mol  logS: -3.9832  SlogP: 2.17537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057988  Sterimol/B1: 2.54425  Sterimol/B2: 3.11382  Sterimol/B3: 4.78294
  Sterimol/B4: 12.1339  Sterimol/L: 19.022 
 
 Surface and Volume Properties
  Accessible surface: 741.531  Positive charged surface: 464.298  Negative charged surface: 277.233  Volume: 381
  Hydrophobic surface: 530.246  Hydrophilic surface: 211.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.