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ACROSORGANICS-ZINC00057062

 MMsINC code: MMs00003377
Type: Neutral
Formula: C11H17NO
SMILES:   O(CC(N)C)c1c(cccc1C)C
InChI:   InChI=1/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.77477  SlogP: 2.02944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790752  Sterimol/B1: 2.27569  Sterimol/B2: 2.58417  Sterimol/B3: 3.1446
  Sterimol/B4: 7.22444  Sterimol/L: 11.8338 
 
 Surface and Volume Properties
  Accessible surface: 400.965  Positive charged surface: 269.74  Negative charged surface: 131.225  Volume: 198.875
  Hydrophobic surface: 331.586  Hydrophilic surface: 69.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00003378
ACROSORGANICS-ZINC00057062