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PUBCHEM-ZINC05113009

 MMsINC code: MMs03201418
Type: Neutral
Formula: C10H21NO4
SMILES:   OCCCCCC(=O)N(CCO)CCO
InChI:   InChI=1/C10H21NO4/c12-7-3-1-2-4-10(15)11(5-8-13)6-9-14/h12-14H,1-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.281 g/mol  logS: 0.46327  SlogP: -0.6477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681242  Sterimol/B1: 3.02593  Sterimol/B2: 3.48788  Sterimol/B3: 4.22059
  Sterimol/B4: 4.48095  Sterimol/L: 14.673 
 
 Surface and Volume Properties
  Accessible surface: 470.988  Positive charged surface: 396.115  Negative charged surface: 74.8727  Volume: 222.75
  Hydrophobic surface: 305.63  Hydrophilic surface: 165.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.