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CHEMBLOCK-ZINC04593892

 MMsINC code: MMs00560220
Type: Neutral
Formula: C6H13NO
SMILES:   OC1CC(NCC1)C
InChI:   InChI=1/C6H13NO/c1-5-4-6(8)2-3-7-5/h5-8H,2-4H2,1H3/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=0.658194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -0.03453  SlogP: 0.1192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188937  Sterimol/B1: 2.81699  Sterimol/B2: 2.99581  Sterimol/B3: 3.42617
  Sterimol/B4: 4.2774  Sterimol/L: 8.98543 
 
 Surface and Volume Properties
  Accessible surface: 300.386  Positive charged surface: 240.985  Negative charged surface: 59.4009  Volume: 126.125
  Hydrophobic surface: 207.52  Hydrophilic surface: 92.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00560221
CHEMBLOCK-ZINC04593892