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NCID-ZINC01718527

 MMsINC code: MMs02343857
Type: Ionized
Formula: C8H13N2O3-
SMILES:   O=C([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)/p-1/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=-30.8544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.203 g/mol  logS: -0.99246  SlogP: -1.0366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279593  Sterimol/B1: 2.48309  Sterimol/B2: 3.47938  Sterimol/B3: 4.31282
  Sterimol/B4: 5.97606  Sterimol/L: 10.0034 
 
 Surface and Volume Properties
  Accessible surface: 361.026  Positive charged surface: 239.847  Negative charged surface: 121.179  Volume: 170.25
  Hydrophobic surface: 181.419  Hydrophilic surface: 179.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02343856
NCID-ZINC01718527