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PUBCHEM-ZINC00542746

 MMsINC code: MMs02701219
Type: Neutral
Formula: C17H24N2O5
SMILES:   O(C(=O)c1ccc(NC(=O)NC(C(CC)C)C(OC)=O)cc1)CC
InChI:   InChI=1/C17H24N2O5/c1-5-11(3)14(16(21)23-4)19-17(22)18-13-9-7-12(8-10-13)15(20)24-6-2/h7-11,14H,5-6H2,1-4H3,(H2,18,19,22)/t11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.388 g/mol  logS: -3.79127  SlogP: 2.5725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518202  Sterimol/B1: 2.13876  Sterimol/B2: 2.46975  Sterimol/B3: 5.40687
  Sterimol/B4: 7.34386  Sterimol/L: 19.3321 
 
 Surface and Volume Properties
  Accessible surface: 638.889  Positive charged surface: 440.491  Negative charged surface: 198.398  Volume: 328.625
  Hydrophobic surface: 452.196  Hydrophilic surface: 186.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.