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NCID-ZINC01577853

 MMsINC code: MMs02236039
Type: Neutral
Formula: C9H17NO3
SMILES:   O1CCOC1(CO)C1CCCNC1
InChI:   InChI=1/C9H17NO3/c11-7-9(12-4-5-13-9)8-2-1-3-10-6-8/h8,10-11H,1-7H2/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=52.9828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -0.27373  SlogP: -0.2786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176554  Sterimol/B1: 2.46197  Sterimol/B2: 3.13955  Sterimol/B3: 3.76554
  Sterimol/B4: 4.71046  Sterimol/L: 10.6178 
 
 Surface and Volume Properties
  Accessible surface: 373.218  Positive charged surface: 324.004  Negative charged surface: 49.2137  Volume: 182.375
  Hydrophobic surface: 282.369  Hydrophilic surface: 90.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02236040
NCID-ZINC01577853