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ENAMINE-ZINC01711245

 MMsINC code: MMs01243549
Type: Neutral
Formula: C10H13NO2
SMILES:   O1c2cc(ccc2OC1)CNCC
InChI:   InChI=1/C10H13NO2/c1-2-11-6-8-3-4-9-10(5-8)13-7-12-9/h3-5,11H,2,6-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.40769  SlogP: 1.7912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680812  Sterimol/B1: 2.22832  Sterimol/B2: 2.95892  Sterimol/B3: 4.11975
  Sterimol/B4: 4.55023  Sterimol/L: 13.6144 
 
 Surface and Volume Properties
  Accessible surface: 397.946  Positive charged surface: 288.022  Negative charged surface: 109.923  Volume: 180.875
  Hydrophobic surface: 298.82  Hydrophilic surface: 99.126
 
 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


MMs01243550
ENAMINE-ZINC01711245