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PUBCHEM-ZINC01014213

 MMsINC code: MMs02756966
Type: Neutral
Formula: C18H24N2O6
SMILES:   OC1CC(N(C1)C(OCC(C)C)=O)C(=O)Nc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C18H24N2O6/c1-11(2)10-26-18(24)20-9-14(21)8-15(20)16(22)19-13-6-4-12(5-7-13)17(23)25-3/h4-7,11,14-15,21H,8-10H2,1-3H3,(H,19,22)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.398 g/mol  logS: -2.99092  SlogP: 1.6395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879754  Sterimol/B1: 2.25552  Sterimol/B2: 3.64375  Sterimol/B3: 4.6649
  Sterimol/B4: 9.50817  Sterimol/L: 18.2289 
 
 Surface and Volume Properties
  Accessible surface: 662.69  Positive charged surface: 474.434  Negative charged surface: 188.256  Volume: 344
  Hydrophobic surface: 471.399  Hydrophilic surface: 191.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.