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PUBCHEM-ZINC05853108

 MMsINC code: MMs03418011
Type: Neutral
Formula: C10H15NO2
SMILES:   Oc1cc(ccc1O)CCNCC
InChI:   InChI=1/C10H15NO2/c1-2-11-6-5-8-3-4-9(12)10(13)7-8/h3-4,7,11-13H,2,5-6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -0.79016  SlogP: 1.24977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533623  Sterimol/B1: 2.68668  Sterimol/B2: 3.26362  Sterimol/B3: 3.68453
  Sterimol/B4: 4.08521  Sterimol/L: 14.208 
 
 Surface and Volume Properties
  Accessible surface: 419.796  Positive charged surface: 298.099  Negative charged surface: 121.697  Volume: 189.125
  Hydrophobic surface: 278.937  Hydrophilic surface: 140.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03418012
PUBCHEM-ZINC05853108