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OAKWOOD-ZINC04298838

 MMsINC code: MMs02552402
Type: Neutral
Formula: C8H13NO2
SMILES:   o1cccc1CNCCOC
InChI:   InChI=1/C8H13NO2/c1-10-6-4-9-7-8-3-2-5-11-8/h2-3,5,9H,4,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -1.01959  SlogP: 1.282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784078  Sterimol/B1: 2.38764  Sterimol/B2: 3.08326  Sterimol/B3: 3.15752
  Sterimol/B4: 5.12904  Sterimol/L: 12.6384 
 
 Surface and Volume Properties
  Accessible surface: 387.36  Positive charged surface: 287.704  Negative charged surface: 99.6558  Volume: 162.125
  Hydrophobic surface: 346.616  Hydrophilic surface: 40.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02552403
OAKWOOD-ZINC04298838