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SYNCHEM-ZINC02563770

 MMsINC code: MMs03944230
Type: Neutral
Formula: C12H17NO2
SMILES:   OC1CCN(CC1)c1ccccc1CO
InChI:   InChI=1/C12H17NO2/c14-9-10-3-1-2-4-12(10)13-7-5-11(15)6-8-13/h1-4,11,14-15H,5-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -1.43315  SlogP: 1.4064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146249  Sterimol/B1: 3.45619  Sterimol/B2: 3.46706  Sterimol/B3: 3.77395
  Sterimol/B4: 6.27656  Sterimol/L: 12.4733 
 
 Surface and Volume Properties
  Accessible surface: 421.304  Positive charged surface: 304.394  Negative charged surface: 116.91  Volume: 210.625
  Hydrophobic surface: 306.839  Hydrophilic surface: 114.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.