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PUBCHEM-ZINC03748252

 MMsINC code: MMs03068764
Type: Ionized
Formula: C15H17N2O3-
SMILES:   O(C)c1ccc(cc1C(CC)C)-c1n[nH]c(c1)C(=O)[O-]
InChI:   InChI=1/C15H18N2O3/c1-4-9(2)11-7-10(5-6-14(11)20-3)12-8-13(15(18)19)17-16-12/h5-9H,4H2,1-3H3,(H,16,17)(H,18,19)/p-1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.312 g/mol  logS: -4.35538  SlogP: 1.9623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112646  Sterimol/B1: 2.24613  Sterimol/B2: 2.86148  Sterimol/B3: 6.15772
  Sterimol/B4: 6.61664  Sterimol/L: 14.4689 
 
 Surface and Volume Properties
  Accessible surface: 518.276  Positive charged surface: 329.059  Negative charged surface: 189.218  Volume: 266.875
  Hydrophobic surface: 320.93  Hydrophilic surface: 197.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03068763
PUBCHEM-ZINC03748252