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VITASM-ZINC04592346

 MMsINC code: MMs03953377
Type: Neutral
Formula: C18H28N2O6
SMILES:   OC(=O)C1CCCCC1C(=O)NCCNC(=O)C1CCCCC1C(O)=O
InChI:   InChI=1/C18H28N2O6/c21-15(11-5-1-3-7-13(11)17(23)24)19-9-10-20-16(22)12-6-2-4-8-14(12)18(25)26/h11-14H,1-10H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/t11-,12-,13+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=40.3377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.43 g/mol  logS: -2.11892  SlogP: 1.0008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733363  Sterimol/B1: 2.37537  Sterimol/B2: 3.03562  Sterimol/B3: 4.8274
  Sterimol/B4: 6.27061  Sterimol/L: 16.7752 
 
 Surface and Volume Properties
  Accessible surface: 621.223  Positive charged surface: 457.735  Negative charged surface: 163.487  Volume: 341.625
  Hydrophobic surface: 413.708  Hydrophilic surface: 207.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03953378
VITASM-ZINC04592346