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ASINEX-ZINC04992749

 MMsINC code: MMs00424922
Type: Neutral
Formula: C5H11NO
SMILES:   OCC1CCNC1
InChI:   InChI=1/C5H11NO/c7-4-5-1-2-6-3-5/h5-7H,1-4H2/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.94058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: 0.41812  SlogP: -0.4118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167952  Sterimol/B1: 2.28932  Sterimol/B2: 2.80272  Sterimol/B3: 3.00361
  Sterimol/B4: 4.71639  Sterimol/L: 9.01608 
 
 Surface and Volume Properties
  Accessible surface: 282.058  Positive charged surface: 246.201  Negative charged surface: 35.8569  Volume: 111.625
  Hydrophobic surface: 200.3  Hydrophilic surface: 81.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00424923
ASINEX-ZINC04992749