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ASINEX-ZINC04243072

 MMsINC code: MMs00321415
Type: Neutral
Formula: C5H13NO2
SMILES:   O(CC(O)CN)CC
InChI:   InChI=1/C5H13NO2/c1-2-8-4-5(7)3-6/h5,7H,2-4,6H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.164 g/mol  logS: 0.45079  SlogP: -0.6575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731537  Sterimol/B1: 2.63131  Sterimol/B2: 2.97172  Sterimol/B3: 3.08494
  Sterimol/B4: 3.36938  Sterimol/L: 11.8275 
 
 Surface and Volume Properties
  Accessible surface: 330.321  Positive charged surface: 269.924  Negative charged surface: 60.397  Volume: 129.125
  Hydrophobic surface: 195.713  Hydrophilic surface: 134.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00321416
ASINEX-ZINC04243072