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ACROSORGANICS-ZINC04262580

 MMsINC code: MMs00017670
Type: Neutral
Formula: C6H9NO
SMILES:   O=C1NC2C1CCC2
InChI:   InChI=1/C6H9NO/c8-6-4-2-1-3-5(4)7-6/h4-5H,1-3H2,(H,7,8)/t4-,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.144 g/mol  logS: -0.42258  SlogP: 0.2849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313172  Sterimol/B1: 2.64796  Sterimol/B2: 3.19481  Sterimol/B3: 3.53172
  Sterimol/B4: 3.61505  Sterimol/L: 8.22592 
 
 Surface and Volume Properties
  Accessible surface: 278.315  Positive charged surface: 164.337  Negative charged surface: 71.8282  Volume: 112.875
  Hydrophobic surface: 186.505  Hydrophilic surface: 91.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.