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PUBCHEM-ZINC06071738

 MMsINC code: MMs03524590
Type: Neutral
Formula: C11H17NO2
SMILES:   O(CC(N)C)c1c(cccc1C)CO
InChI:   InChI=1/C11H17NO2/c1-8-4-3-5-10(6-13)11(8)14-7-9(2)12/h3-5,9,13H,6-7,12H2,1-2H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.262 g/mol  logS: -1.38532  SlogP: 1.47972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781488  Sterimol/B1: 2.25832  Sterimol/B2: 2.55707  Sterimol/B3: 3.17228
  Sterimol/B4: 8.25985  Sterimol/L: 11.7446 
 
 Surface and Volume Properties
  Accessible surface: 410.666  Positive charged surface: 283.82  Negative charged surface: 126.846  Volume: 208.125
  Hydrophobic surface: 290.801  Hydrophilic surface: 119.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03524591
PUBCHEM-ZINC06071738