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PUBCHEM-ZINC05113217

 MMsINC code: MMs03201572
Type: Neutral
Formula: C13H28N4O4
SMILES:   OC(CCN)CNCCCCC(NC(=O)CCN)C(O)=O
InChI:   InChI=1/C13H28N4O4/c14-6-4-10(18)9-16-8-2-1-3-11(13(20)21)17-12(19)5-7-15/h10-11,16,18H,1-9,14-15H2,(H,17,19)(H,20,21)/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=21.5693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.391 g/mol  logS: 0.60493  SlogP: -1.6258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232082  Sterimol/B1: 2.7438  Sterimol/B2: 3.1764  Sterimol/B3: 4.98302
  Sterimol/B4: 6.63025  Sterimol/L: 19.3737 
 
 Surface and Volume Properties
  Accessible surface: 629.681  Positive charged surface: 499.812  Negative charged surface: 129.869  Volume: 304.75
  Hydrophobic surface: 320.242  Hydrophilic surface: 309.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03201573
PUBCHEM-ZINC05113217