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PUBCHEM-ZINC06183563

MMsINC code: MMs03585420

Type: Neutral
Formula: C17H23N3O7
SMILES:   O(Cc1ccccc1)C(=O)NC(CC(=O)N)C(=O)NC(C(O)C)C(OC)=O
InChI:   InChI=1/C17H23N3O7/c1-10(21)14(16(24)26-2)20-15(23)12(8-13(18)22)19-17(25)27-9-11-6-4-3-5-7-11/h3-7,10,12,14,21H,8-9H2,1-2H3,(H2,18,22)(H,19,25)(H,20,23)/t10-,12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.8788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.385 g/mol  logS: -2.47372  SlogP: -0.5382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702985  Sterimol/B1: 2.19576  Sterimol/B2: 4.34979  Sterimol/B3: 5.63411
  Sterimol/B4: 5.86004  Sterimol/L: 19.8963 
 
 Surface and Volume Properties
  Accessible surface: 657.523  Positive charged surface: 449.984  Negative charged surface: 207.54  Volume: 346.125
  Hydrophobic surface: 412.514  Hydrophilic surface: 245.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.