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NCID-ZINC01672249

 MMsINC code: MMs02308337
Type: Neutral
Formula: C6H15NO3
SMILES:   O(CCN)CCOCCO
InChI:   InChI=1/C6H15NO3/c7-1-3-9-5-6-10-4-2-8/h8H,1-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.19 g/mol  logS: 0.63536  SlogP: -1.0294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107374  Sterimol/B1: 2.38747  Sterimol/B2: 3.02691  Sterimol/B3: 3.46168
  Sterimol/B4: 4.8677  Sterimol/L: 11.6785 
 
 Surface and Volume Properties
  Accessible surface: 393.424  Positive charged surface: 352.846  Negative charged surface: 40.5771  Volume: 153.5
  Hydrophobic surface: 266.576  Hydrophilic surface: 126.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02308338
NCID-ZINC01672249