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PUBCHEM-ZINC04700620

 MMsINC code: MMs03160150
Type: Neutral
Formula: C10H15NO2
SMILES:   Oc1cc(ccc1)CNCCOC
InChI:   InChI=1/C10H15NO2/c1-13-6-5-11-8-9-3-2-4-10(12)7-9/h2-4,7,11-12H,5-6,8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -0.90607  SlogP: 1.3946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106083  Sterimol/B1: 2.63395  Sterimol/B2: 2.81874  Sterimol/B3: 4.12768
  Sterimol/B4: 5.16176  Sterimol/L: 13.1612 
 
 Surface and Volume Properties
  Accessible surface: 427.539  Positive charged surface: 330.568  Negative charged surface: 96.9708  Volume: 189.25
  Hydrophobic surface: 350.587  Hydrophilic surface: 76.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03160151
PUBCHEM-ZINC04700620