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PUBCHEM-ZINC02002626

 MMsINC code: MMs02844426
Type: Neutral
Formula: C7H17NO2
SMILES:   O(C(COC)C)CCCN
InChI:   InChI=1/C7H17NO2/c1-7(6-9-2)10-5-3-4-8/h7H,3-6,8H2,1-2H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.218 g/mol  logS: -0.09616  SlogP: 0.3867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693897  Sterimol/B1: 2.11314  Sterimol/B2: 2.4051  Sterimol/B3: 3.49779
  Sterimol/B4: 5.62491  Sterimol/L: 13.2312 
 
 Surface and Volume Properties
  Accessible surface: 396.646  Positive charged surface: 348.142  Negative charged surface: 48.5041  Volume: 164.75
  Hydrophobic surface: 300.071  Hydrophilic surface: 96.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02844427
PUBCHEM-ZINC02002626