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PUBCHEM-ZINC05847955

 MMsINC code: MMs03414899
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-/m1/s1

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Potential Energy
Epot(MMFF94)=49.3152 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: 0.134626  Sterimol/B1: 2.30038  Sterimol/B2: 2.43196  Sterimol/B3: 4.13663
  Sterimol/B4: 5.6263  Sterimol/L: 11.5389 
 
 Surface and Volume Properties
  Accessible surface: 427.412  Positive charged surface: 348.584  Negative charged surface: 78.8284  Volume: 198.125
  Hydrophobic surface: 315.504  Hydrophilic surface: 111.908
 
 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


MMs03414900
PUBCHEM-ZINC05847955