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SIAL-ZINC04521136

 MMsINC code: MMs03916510
Type: Neutral
Formula: C8H19NO4
SMILES:   O(CCN)CCOCOCCOC
InChI:   InChI=1/C8H19NO4/c1-10-4-5-12-8-13-7-6-11-3-2-9/h2-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.243 g/mol  logS: 0.44204  SlogP: -0.4012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130948  Sterimol/B1: 2.26555  Sterimol/B2: 2.53772  Sterimol/B3: 4.38375
  Sterimol/B4: 7.23208  Sterimol/L: 11.5971 
 
 Surface and Volume Properties
  Accessible surface: 452.576  Positive charged surface: 422.986  Negative charged surface: 29.5897  Volume: 199.375
  Hydrophobic surface: 365.891  Hydrophilic surface: 86.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03916511
SIAL-ZINC04521136