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NCID-ZINC01670105

 MMsINC code: MMs02306195
Type: Neutral
Formula: C13H23N3O5
SMILES:   O(C(=O)CN1CCN(CC1)C(=O)NCC(OCC)=O)CC
InChI:   InChI=1/C13H23N3O5/c1-3-20-11(17)9-14-13(19)16-7-5-15(6-8-16)10-12(18)21-4-2/h3-10H2,1-2H3,(H,14,19)

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Potential Energy
Epot(MMFF94)=56.2493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.343 g/mol  logS: -1.01583  SlogP: -0.5602  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0276202  Sterimol/B1: 2.75759  Sterimol/B2: 2.79597  Sterimol/B3: 3.86746
  Sterimol/B4: 6.92394  Sterimol/L: 19.4865 
 
 Surface and Volume Properties
  Accessible surface: 591.152  Positive charged surface: 465.508  Negative charged surface: 125.644  Volume: 285
  Hydrophobic surface: 418.424  Hydrophilic surface: 172.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02306196
NCID-ZINC01670105