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PUBCHEM-ZINC05650446

 MMsINC code: MMs03336727
Type: Neutral
Formula: C12H17NO2
SMILES:   O1c2c(CC1CNCC)cccc2OC
InChI:   InChI=1/C12H17NO2/c1-3-13-8-10-7-9-5-4-6-11(14-2)12(9)15-10/h4-6,10,13H,3,7-8H2,1-2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -1.76366  SlogP: 1.60817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319814  Sterimol/B1: 2.98541  Sterimol/B2: 3.02553  Sterimol/B3: 3.94494
  Sterimol/B4: 6.04074  Sterimol/L: 13.8356 
 
 Surface and Volume Properties
  Accessible surface: 453.377  Positive charged surface: 353.283  Negative charged surface: 100.095  Volume: 217
  Hydrophobic surface: 397.442  Hydrophilic surface: 55.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03336728
PUBCHEM-ZINC05650446