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PUBCHEM-ZINC06020984

 MMsINC code: MMs03496185
Type: Neutral
Formula: C10H15NO2
SMILES:   Oc1cc(ccc1O)CC(NC)C
InChI:   InChI=1/C10H15NO2/c1-7(11-2)5-8-3-4-9(12)10(13)6-8/h3-4,6-7,11-13H,5H2,1-2H3/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -0.79016  SlogP: 1.24817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159719  Sterimol/B1: 2.996  Sterimol/B2: 3.05287  Sterimol/B3: 3.84666
  Sterimol/B4: 5.14115  Sterimol/L: 11.8609 
 
 Surface and Volume Properties
  Accessible surface: 398.765  Positive charged surface: 285.811  Negative charged surface: 112.953  Volume: 186.375
  Hydrophobic surface: 269.302  Hydrophilic surface: 129.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03496186
PUBCHEM-ZINC06020984