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NCID-ZINC01754933

 MMsINC code: MMs02364134
Type: Neutral
Formula: C20H26N2O6
SMILES:   O(C(=O)C(NC(=O)c1cc2CCCN(c2cc1)C=O)CCC(OCC)=O)CC
InChI:   InChI=1/C20H26N2O6/c1-3-27-18(24)10-8-16(20(26)28-4-2)21-19(25)15-7-9-17-14(12-15)6-5-11-22(17)13-23/h7,9,12-13,16H,3-6,8,10-11H2,1-2H3,(H,21,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.436 g/mol  logS: -3.46348  SlogP: 1.60037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0636838  Sterimol/B1: 2.1144  Sterimol/B2: 3.35183  Sterimol/B3: 4.56397
  Sterimol/B4: 13.1388  Sterimol/L: 16.6317 
 
 Surface and Volume Properties
  Accessible surface: 708.348  Positive charged surface: 490.563  Negative charged surface: 217.785  Volume: 372.75
  Hydrophobic surface: 502.29  Hydrophilic surface: 206.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.