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ASINEX-ZINC04992748

 MMsINC code: MMs00424920
Type: Neutral
Formula: C5H11NO
SMILES:   OCC1CCNC1
InChI:   InChI=1/C5H11NO/c7-4-5-1-2-6-3-5/h5-7H,1-4H2/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.88246 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: 0.16329  Sterimol/B1: 2.27078  Sterimol/B2: 2.8108  Sterimol/B3: 3.02007
  Sterimol/B4: 4.68399  Sterimol/L: 9.11583 
 
 Surface and Volume Properties
  Accessible surface: 279.94  Positive charged surface: 244.364  Negative charged surface: 35.5758  Volume: 110.625
  Hydrophobic surface: 195.601  Hydrophilic surface: 84.339
 
 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


MMs00424921
ASINEX-ZINC04992748