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NCID-ZINC01640104

 MMsINC code: MMs02282190
Type: Neutral
Formula: C21H24N2O6
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C)C(OC)=O
InChI:   InChI=1/C21H24N2O6/c1-14(22-21(27)29-13-16-6-4-3-5-7-16)19(25)23-18(20(26)28-2)12-15-8-10-17(24)11-9-15/h3-11,14,18,24H,12-13H2,1-2H3,(H,22,27)(H,23,25)/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.431 g/mol  logS: -3.9832  SlogP: 2.17377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605873  Sterimol/B1: 2.64405  Sterimol/B2: 4.95891  Sterimol/B3: 5.42384
  Sterimol/B4: 8.56867  Sterimol/L: 18.0275 
 
 Surface and Volume Properties
  Accessible surface: 709.241  Positive charged surface: 453.246  Negative charged surface: 255.995  Volume: 381.875
  Hydrophobic surface: 520.964  Hydrophilic surface: 188.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.