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MAYBRIDGE-ZINC04336475

 MMsINC code: MMs02168681
Type: Neutral
Formula: C19H30N2O7
SMILES:   O1C(CO)C(O)C(O)C(O)C1Nc1ccc(cc1)C(OCCN(CC)CC)=O
InChI:   InChI=1/C19H30N2O7/c1-3-21(4-2)9-10-27-19(26)12-5-7-13(8-6-12)20-18-17(25)16(24)15(23)14(11-22)28-18/h5-8,14-18,20,22-25H,3-4,9-11H2,1-2H3/t14-,15-,16+,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.456 g/mol  logS: -1.47743  SlogP: -0.603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571451  Sterimol/B1: 3.55841  Sterimol/B2: 4.1463  Sterimol/B3: 4.69114
  Sterimol/B4: 6.26115  Sterimol/L: 18.4657 
 
 Surface and Volume Properties
  Accessible surface: 698.956  Positive charged surface: 503.55  Negative charged surface: 195.406  Volume: 378
  Hydrophobic surface: 430.984  Hydrophilic surface: 267.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02168682
MAYBRIDGE-ZINC04336475