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ENAMINE-ZINC00142850

 MMsINC code: MMs01225418
Type: Neutral
Formula: C12H14NO3-
SMILES:   O=C(NC(C(C)C)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C12H15NO3/c1-8(2)10(12(15)16)13-11(14)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,14)(H,15,16)/p-1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.248 g/mol  logS: -2.51805  SlogP: 0.1909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124269  Sterimol/B1: 2.24628  Sterimol/B2: 2.43194  Sterimol/B3: 4.86993
  Sterimol/B4: 6.0201  Sterimol/L: 13.2812 
 
 Surface and Volume Properties
  Accessible surface: 437.483  Positive charged surface: 235.939  Negative charged surface: 201.544  Volume: 217.375
  Hydrophobic surface: 296.907  Hydrophilic surface: 140.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01225419
ENAMINE-ZINC00142850