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PUBCHEM-ZINC03676850

 MMsINC code: MMs03039002
Type: Ionized
Formula: C11H14NO3-
SMILES:   O(C)c1ccc(cc1C(N)C(=O)[O-])CC
InChI:   InChI=1/C11H15NO3/c1-3-7-4-5-9(15-2)8(6-7)10(12)11(13)14/h4-6,10H,3,12H2,1-2H3,(H,13,14)/p-1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.237 g/mol  logS: -2.34561  SlogP: 0.10277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117909  Sterimol/B1: 2.98517  Sterimol/B2: 4.2146  Sterimol/B3: 4.87246
  Sterimol/B4: 4.87764  Sterimol/L: 11.9074 
 
 Surface and Volume Properties
  Accessible surface: 413.093  Positive charged surface: 264.021  Negative charged surface: 149.072  Volume: 207.125
  Hydrophobic surface: 257.041  Hydrophilic surface: 156.052
 
 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:


MMs03039001
PUBCHEM-ZINC03676850