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NCID-ZINC01652024

 MMsINC code: MMs02291309
Type: Neutral
Formula: C6H13NO2
SMILES:   O(CC)C(=O)NC(C)C
InChI:   InChI=1/C6H13NO2/c1-4-9-6(8)7-5(2)3/h5H,4H2,1-3H3,(H,7,8)

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Potential Energy
Epot(MMFF94)=-12.4996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: -0.82156  SlogP: 1.1409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704974  Sterimol/B1: 2.66107  Sterimol/B2: 3.15314  Sterimol/B3: 3.22155
  Sterimol/B4: 3.84564  Sterimol/L: 11.9206 
 
 Surface and Volume Properties
  Accessible surface: 349.246  Positive charged surface: 259.183  Negative charged surface: 90.0627  Volume: 138.5
  Hydrophobic surface: 226.642  Hydrophilic surface: 122.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.