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ACROSORGANICS-ZINC00158422

 MMsINC code: MMs00005801
Type: Neutral
Formula: C8H15NO
SMILES:   OC1CC2N(C(C1)CC2)C
InChI:   InChI=1/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.39065  SlogP: 0.6039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.466987  Sterimol/B1: 3.11298  Sterimol/B2: 3.47868  Sterimol/B3: 3.79249
  Sterimol/B4: 4.05802  Sterimol/L: 8.76721 
 
 Surface and Volume Properties
  Accessible surface: 313.932  Positive charged surface: 268.346  Negative charged surface: 45.5854  Volume: 150.375
  Hydrophobic surface: 279.855  Hydrophilic surface: 34.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00005802
ACROSORGANICS-ZINC00158422