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CHEMDIV-ZINC04077285

 MMsINC code: MMs00925065
Type: Neutral
Formula: C20H26N2O7
SMILES:   O(C(=O)C(NC(=O)C1N(CCC1)C(OCc1ccccc1)=O)C(OCC)=O)CC
InChI:   InChI=1/C20H26N2O7/c1-3-27-18(24)16(19(25)28-4-2)21-17(23)15-11-8-12-22(15)20(26)29-13-14-9-6-5-7-10-14/h5-7,9-10,15-16H,3-4,8,11-13H2,1-2H3,(H,21,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.435 g/mol  logS: -3.69755  SlogP: 1.665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117736  Sterimol/B1: 2.19136  Sterimol/B2: 5.51087  Sterimol/B3: 5.66145
  Sterimol/B4: 7.43679  Sterimol/L: 19.6584 
 
 Surface and Volume Properties
  Accessible surface: 736.685  Positive charged surface: 502.348  Negative charged surface: 234.337  Volume: 383.625
  Hydrophobic surface: 569.613  Hydrophilic surface: 167.072
 
 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.