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ACROSORGANICS-ZINC01681819

MMsINC code: MMs00010805

Type: Neutral
Formula: C4H9NO
SMILES:   OCCN1CC1
InChI:   InChI=1/C4H9NO/c6-4-3-5-1-2-5/h6H,1-4H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=24.2101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.122 g/mol  logS: 0.56527  SlogP: -0.7057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14917  Sterimol/B1: 2.38095  Sterimol/B2: 2.77492  Sterimol/B3: 3.12646
  Sterimol/B4: 3.73545  Sterimol/L: 8.39193 
 
 Surface and Volume Properties
  Accessible surface: 266.908  Positive charged surface: 199.524  Negative charged surface: 67.3838  Volume: 95.25
  Hydrophobic surface: 210.241  Hydrophilic surface: 56.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00010806
ACROSORGANICS-ZINC01681819