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PUBCHEM-ZINC05840242

 MMsINC code: MMs03410373
Type: Neutral
Formula: C13H22N2O3
SMILES:   OC1CCC(N=NC2CCCCC2)CC1C(O)=O
InChI:   InChI=1/C13H22N2O3/c16-12-7-6-10(8-11(12)13(17)18)15-14-9-4-2-1-3-5-9/h9-12,16H,1-8H2,(H,17,18)/b15-14+/t10-,11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=21.6485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.33 g/mol  logS: -1.40503  SlogP: 2.3855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895957  Sterimol/B1: 3.21132  Sterimol/B2: 4.33328  Sterimol/B3: 4.35528
  Sterimol/B4: 4.53065  Sterimol/L: 14.8861 
 
 Surface and Volume Properties
  Accessible surface: 496.612  Positive charged surface: 382.566  Negative charged surface: 114.046  Volume: 250
  Hydrophobic surface: 364.483  Hydrophilic surface: 132.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03410374
PUBCHEM-ZINC05840242