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PUBCHEM-ZINC05968380

 MMsINC code: MMs03467887
Type: Ionized
Formula: C12H19NO3
SMILES:   OCC([NH2+]Cc1ccc(cc1)C)(C[O-])CO
InChI:   InChI=1/C12H18NO3/c1-10-2-4-11(5-3-10)6-13-12(7-14,8-15)9-16/h2-5,13-15H,6-9H2,1H3/q-1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -1.03881  SlogP: -0.52128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929296  Sterimol/B1: 3.24466  Sterimol/B2: 3.68101  Sterimol/B3: 4.25817
  Sterimol/B4: 4.45835  Sterimol/L: 13.8999 
 
 Surface and Volume Properties
  Accessible surface: 454.994  Positive charged surface: 302.441  Negative charged surface: 152.552  Volume: 232
  Hydrophobic surface: 321.298  Hydrophilic surface: 133.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03467886
PUBCHEM-ZINC05968380