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NCID-ZINC05600233

 MMsINC code: MMs02478885
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-/m0/s1

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Potential Energy
Epot(MMFF94)=42.8366 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: 0.150565  Sterimol/B1: 2.50789  Sterimol/B2: 2.73663  Sterimol/B3: 3.97886
  Sterimol/B4: 4.87219  Sterimol/L: 10.8599 
 
 Surface and Volume Properties
  Accessible surface: 379.783  Positive charged surface: 337.294  Negative charged surface: 42.4882  Volume: 183.375
  Hydrophobic surface: 291.145  Hydrophilic surface: 88.638
 
 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


MMs02478886
NCID-ZINC05600233