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NCID-ZINC01718524

 MMsINC code: MMs02343850
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)=-18.5317 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: 0.28925  Sterimol/B1: 2.42934  Sterimol/B2: 3.32728  Sterimol/B3: 3.98949
  Sterimol/B4: 6.58784  Sterimol/L: 9.89685 
 
 Surface and Volume Properties
  Accessible surface: 364.603  Positive charged surface: 256.307  Negative charged surface: 108.296  Volume: 170.75
  Hydrophobic surface: 176.039  Hydrophilic surface: 188.564
 
 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


MMs02343851
NCID-ZINC01718524