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PUBCHEM-ZINC03676986

 MMsINC code: MMs03039108
Type: Ionized
Formula: C12H16NO3-
SMILES:   O(CCCC)c1cc(ccc1)C(N)C(=O)[O-]
InChI:   InChI=1/C12H17NO3/c1-2-3-7-16-10-6-4-5-9(8-10)11(13)12(14)15/h4-6,8,11H,2-3,7,13H2,1H3,(H,14,15)/p-1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.264 g/mol  logS: -2.40067  SlogP: 0.7107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375751  Sterimol/B1: 2.83291  Sterimol/B2: 3.36066  Sterimol/B3: 4.01497
  Sterimol/B4: 5.43037  Sterimol/L: 15.8789 
 
 Surface and Volume Properties
  Accessible surface: 474.218  Positive charged surface: 293.935  Negative charged surface: 180.283  Volume: 222.75
  Hydrophobic surface: 314.101  Hydrophilic surface: 160.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03039107
PUBCHEM-ZINC03676986