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PUBCHEM-ZINC06500541

 MMsINC code: MMs03769824
Type: Neutral
Formula: C19H23N3O7
SMILES:   O1c2c(ccc(OCC(=O)NC(C(=O)NN3CCOCC3)CO)c2)C(=CC1=O)C
InChI:   InChI=1/C19H23N3O7/c1-12-8-18(25)29-16-9-13(2-3-14(12)16)28-11-17(24)20-15(10-23)19(26)21-22-4-6-27-7-5-22/h2-3,8-9,15,23H,4-7,10-11H2,1H3,(H,20,24)(H,21,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.407 g/mol  logS: -3.35873  SlogP: -0.7718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384064  Sterimol/B1: 2.27481  Sterimol/B2: 3.7286  Sterimol/B3: 4.76376
  Sterimol/B4: 6.47479  Sterimol/L: 21.3339 
 
 Surface and Volume Properties
  Accessible surface: 689.909  Positive charged surface: 474.536  Negative charged surface: 215.373  Volume: 364.125
  Hydrophobic surface: 478.981  Hydrophilic surface: 210.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.