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ACROSORGANICS-ZINC04887188

 MMsINC code: MMs00018620
Type: Neutral
Formula: C5H9NO
SMILES:   O=C1NC(CC1)C
InChI:   InChI=1/C5H9NO/c1-4-2-3-5(7)6-4/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)=3.05011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.133 g/mol  logS: -0.32285  SlogP: 0.2849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189942  Sterimol/B1: 2.55986  Sterimol/B2: 3.26521  Sterimol/B3: 3.49362
  Sterimol/B4: 3.57435  Sterimol/L: 8.0391 
 
 Surface and Volume Properties
  Accessible surface: 269.419  Positive charged surface: 191.292  Negative charged surface: 78.1267  Volume: 103.5
  Hydrophobic surface: 169.125  Hydrophilic surface: 100.294
 
 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.