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ENAMINE-ZINC03886826

 MMsINC code: MMs01528143
Type: Neutral
Formula: C10H13NO2
SMILES:   O1CCOc2c1cc(cc2)CCN
InChI:   InChI=1/C10H13NO2/c11-4-3-8-1-2-9-10(7-8)13-6-5-12-9/h1-2,7H,3-6,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.36087  SlogP: 0.95897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576485  Sterimol/B1: 2.71879  Sterimol/B2: 2.81937  Sterimol/B3: 3.00319
  Sterimol/B4: 5.17326  Sterimol/L: 12.9891 
 
 Surface and Volume Properties
  Accessible surface: 384.778  Positive charged surface: 296.508  Negative charged surface: 88.2702  Volume: 180.125
  Hydrophobic surface: 297.407  Hydrophilic surface: 87.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01528144
ENAMINE-ZINC03886826