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APOLLO-ZINC04204040

 MMsINC code: MMs00056866
Type: Neutral
Formula: C7H14N2O2
SMILES:   O(C(=O)CC1NCCNC1)C
InChI:   InChI=1/C7H14N2O2/c1-11-7(10)4-6-5-8-2-3-9-6/h6,8-9H,2-5H2,1H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=40.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.201 g/mol  logS: 0.43665  SlogP: -0.8891  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0862899  Sterimol/B1: 2.75631  Sterimol/B2: 2.9075  Sterimol/B3: 3.45391
  Sterimol/B4: 4.22376  Sterimol/L: 12.2877 
 
 Surface and Volume Properties
  Accessible surface: 359.598  Positive charged surface: 313.159  Negative charged surface: 46.4391  Volume: 158.5
  Hydrophobic surface: 274.974  Hydrophilic surface: 84.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00056867
APOLLO-ZINC04204040