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PUBCHEM-ZINC06882752

 MMsINC code: MMs03886721
Type: Ionized
Formula: C18H23N2O4-
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)CCC(=O)[O-]
InChI:   InChI=1/C18H24N2O4/c1-18(2,3)24-17(23)20-13(8-9-16(21)22)10-12-11-19-15-7-5-4-6-14(12)15/h4-7,11,13,19H,8-10H2,1-3H3,(H,20,23)(H,21,22)/p-1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.392 g/mol  logS: -3.28081  SlogP: 2.13377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194424  Sterimol/B1: 2.27843  Sterimol/B2: 2.528  Sterimol/B3: 5.54037
  Sterimol/B4: 8.83209  Sterimol/L: 14.6913 
 
 Surface and Volume Properties
  Accessible surface: 575.015  Positive charged surface: 368.001  Negative charged surface: 204.131  Volume: 328.625
  Hydrophobic surface: 366.18  Hydrophilic surface: 208.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03886720
PUBCHEM-ZINC06882752