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ALFAAESAR-ZINC04521702

 MMsINC code: MMs00024875
Type: Neutral
Formula: C7H15NO3
SMILES:   O1CCN(CC1)CC(O)CO
InChI:   InChI=1/C7H15NO3/c9-6-7(10)5-8-1-3-11-4-2-8/h7,9-10H,1-6H2/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.201 g/mol  logS: 0.62517  SlogP: -1.3282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120178  Sterimol/B1: 2.46855  Sterimol/B2: 2.65764  Sterimol/B3: 3.79188
  Sterimol/B4: 5.18998  Sterimol/L: 11.5912 
 
 Surface and Volume Properties
  Accessible surface: 354.851  Positive charged surface: 302.316  Negative charged surface: 52.5354  Volume: 158.875
  Hydrophobic surface: 245.291  Hydrophilic surface: 109.56
 
 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


MMs00024876
ALFAAESAR-ZINC04521702