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NCID-ZINC01718526

 MMsINC code: MMs02343854
Type: Neutral
Formula: C8H14N2O3
SMILES:   OC(=O)C1CCCCC1NC(=O)N
InChI:   InChI=1/C8H14N2O3/c9-8(13)10-6-4-2-1-3-5(6)7(11)12/h5-6H,1-4H2,(H,11,12)(H3,9,10,13)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=-21.0524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.211 g/mol  logS: -0.73201  SlogP: 0.2981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129051  Sterimol/B1: 2.62884  Sterimol/B2: 3.35252  Sterimol/B3: 3.56543
  Sterimol/B4: 6.1609  Sterimol/L: 11.0836 
 
 Surface and Volume Properties
  Accessible surface: 371.731  Positive charged surface: 265.842  Negative charged surface: 105.889  Volume: 173.5
  Hydrophobic surface: 174.351  Hydrophilic surface: 197.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02343855
NCID-ZINC01718526