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PUBCHEM-ZINC05157090

 MMsINC code: MMs03213537
Type: Neutral
Formula: C7H15NO3
SMILES:   OC1CC(O)C(N)CC1CO
InChI:   InChI=1/C7H15NO3/c8-5-1-4(3-9)6(10)2-7(5)11/h4-7,9-11H,1-3,8H2/t4-,5+,6+,7-/m1/s1

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Potential Energy
Epot(MMFF94)=37.8392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.201 g/mol  logS: 0.69701  SlogP: -1.5622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211194  Sterimol/B1: 2.48651  Sterimol/B2: 2.60237  Sterimol/B3: 3.82961
  Sterimol/B4: 5.63558  Sterimol/L: 10.4548 
 
 Surface and Volume Properties
  Accessible surface: 339.193  Positive charged surface: 273.973  Negative charged surface: 65.2196  Volume: 155.375
  Hydrophobic surface: 163.361  Hydrophilic surface: 175.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03213538
PUBCHEM-ZINC05157090