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PUBCHEM-ZINC01998516

 MMsINC code: MMs02840932
Type: Neutral
Formula: C10H15NO2
SMILES:   Oc1ccc(cc1C)C(O)C(N)C
InChI:   InChI=1/C10H15NO2/c1-6-5-8(3-4-9(6)12)10(13)7(2)11/h3-5,7,10,12-13H,11H2,1-2H3/t7-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -0.97299  SlogP: 1.17672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102464  Sterimol/B1: 2.17506  Sterimol/B2: 2.88887  Sterimol/B3: 3.61599
  Sterimol/B4: 5.91705  Sterimol/L: 11.5158 
 
 Surface and Volume Properties
  Accessible surface: 393.233  Positive charged surface: 262.701  Negative charged surface: 130.532  Volume: 186.375
  Hydrophobic surface: 241.952  Hydrophilic surface: 151.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02840933
PUBCHEM-ZINC01998516