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ACROSORGANICS-ZINC00074846

 MMsINC code: MMs00003754
Type: Neutral
Formula: C8H13NO
SMILES:   O=C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.198 g/mol  logS: -0.28484  SlogP: 0.8121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.496603  Sterimol/B1: 2.51609  Sterimol/B2: 3.60242  Sterimol/B3: 3.64963
  Sterimol/B4: 4.034  Sterimol/L: 9.05705 
 
 Surface and Volume Properties
  Accessible surface: 315.714  Positive charged surface: 239.789  Negative charged surface: 75.9252  Volume: 144.25
  Hydrophobic surface: 273.246  Hydrophilic surface: 42.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00003755
ACROSORGANICS-ZINC00074846