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NCID-ZINC03875938

 MMsINC code: MMs02381817
Type: Neutral
Formula: C6H13NO
SMILES:   O1CC(NC(C1)C)C
InChI:   InChI=1/C6H13NO/c1-5-3-8-4-6(2)7-5/h5-7H,3-4H2,1-2H3/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=29.7763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -0.30338  SlogP: 0.3832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237517  Sterimol/B1: 2.3387  Sterimol/B2: 2.55122  Sterimol/B3: 3.56414
  Sterimol/B4: 4.42212  Sterimol/L: 8.83878 
 
 Surface and Volume Properties
  Accessible surface: 297.402  Positive charged surface: 239.134  Negative charged surface: 58.2685  Volume: 127.625
  Hydrophobic surface: 222.979  Hydrophilic surface: 74.423
 
 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


MMs02381818
NCID-ZINC03875938