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ALFAAESAR-ZINC05226936

 MMsINC code: MMs00025632
Type: Neutral
Formula: C5H9NO
SMILES:   O=C1NCCC1C
InChI:   InChI=1/C5H9NO/c1-4-2-3-6-5(4)7/h4H,2-3H2,1H3,(H,6,7)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.16701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.133 g/mol  logS: -0.19741  SlogP: 0.1424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191692  Sterimol/B1: 2.56046  Sterimol/B2: 3.2696  Sterimol/B3: 3.3948
  Sterimol/B4: 4.19445  Sterimol/L: 7.87221 
 
 Surface and Volume Properties
  Accessible surface: 270.401  Positive charged surface: 204.11  Negative charged surface: 66.2918  Volume: 105
  Hydrophobic surface: 172.668  Hydrophilic surface: 97.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.