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PUBCHEM-ZINC06513867

 MMsINC code: MMs03777709
Type: Neutral
Formula: C12H18N2O3
SMILES:   Oc1ccccc1CNCCCC(N)C(O)=O
InChI:   InChI=1/C12H18N2O3/c13-10(12(16)17)5-3-7-14-8-9-4-1-2-6-11(9)15/h1-2,4,6,10,14-15H,3,5,7-8,13H2,(H,16,17)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.287 g/mol  logS: -0.85417  SlogP: 0.9403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048832  Sterimol/B1: 2.33528  Sterimol/B2: 2.75102  Sterimol/B3: 4.25637
  Sterimol/B4: 4.80006  Sterimol/L: 16.1934 
 
 Surface and Volume Properties
  Accessible surface: 492.275  Positive charged surface: 325.575  Negative charged surface: 166.7  Volume: 235.5
  Hydrophobic surface: 293.245  Hydrophilic surface: 199.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  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


MMs03777710
PUBCHEM-ZINC06513867