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PUBCHEM-ZINC06424827

 MMsINC code: MMs03724454
Type: Neutral
Formula: C8H17NO3
SMILES:   O1CC(NCC)C(OC)CC1O
InChI:   InChI=1/C8H17NO3/c1-3-9-6-5-12-8(10)4-7(6)11-2/h6-10H,3-5H2,1-2H3/t6-,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=21.6321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.228 g/mol  logS: 0.00123  SlogP: -0.2818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135382  Sterimol/B1: 2.76901  Sterimol/B2: 3.49288  Sterimol/B3: 4.22479
  Sterimol/B4: 5.14809  Sterimol/L: 11.0811 
 
 Surface and Volume Properties
  Accessible surface: 390.298  Positive charged surface: 325.614  Negative charged surface: 64.6844  Volume: 178.5
  Hydrophobic surface: 285.057  Hydrophilic surface: 105.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03724455
PUBCHEM-ZINC06424827