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PUBCHEM-ZINC05847935

 MMsINC code: MMs03414885
Type: Neutral
Formula: C9H21NO2
SMILES:   O(C(CO)C)CCN(CC)CC
InChI:   InChI=1/C9H21NO2/c1-4-10(5-2)6-7-12-9(3)8-11/h9,11H,4-8H2,1-3H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=49.5245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.272 g/mol  logS: -0.41016  SlogP: 0.7256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158513  Sterimol/B1: 2.17495  Sterimol/B2: 3.14418  Sterimol/B3: 3.81578
  Sterimol/B4: 5.74709  Sterimol/L: 11.6334 
 
 Surface and Volume Properties
  Accessible surface: 421.853  Positive charged surface: 345.357  Negative charged surface: 76.4966  Volume: 200.375
  Hydrophobic surface: 312.47  Hydrophilic surface: 109.383
 
 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


MMs03414886
PUBCHEM-ZINC05847935