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ACROSORGANICS-ZINC02019709

MMsINC code: MMs00012392

Type: Neutral
Formula: C4H11NO
SMILES:   OCCCCN
InChI:   InChI=1/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-1.65073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.138 g/mol  logS: 0.5171  SlogP: -0.2824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082285  Sterimol/B1: 2.2631  Sterimol/B2: 2.47235  Sterimol/B3: 2.67376
  Sterimol/B4: 3.16174  Sterimol/L: 10.3999 
 
 Surface and Volume Properties
  Accessible surface: 283.639  Positive charged surface: 238.415  Negative charged surface: 45.2239  Volume: 103.125
  Hydrophobic surface: 161.242  Hydrophilic surface: 122.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00012393
ACROSORGANICS-ZINC02019709