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ACROSORGANICS-ZINC01851039

 MMsINC code: MMs00012150
Type: Neutral
Formula: C4H11NO
SMILES:   OCC(N)CC
InChI:   InChI=1/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.138 g/mol  logS: 0.39166  SlogP: -0.284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16527  Sterimol/B1: 2.70917  Sterimol/B2: 3.01284  Sterimol/B3: 3.09508
  Sterimol/B4: 3.75846  Sterimol/L: 9.34751 
 
 Surface and Volume Properties
  Accessible surface: 271.091  Positive charged surface: 211.356  Negative charged surface: 59.7352  Volume: 100.75
  Hydrophobic surface: 148.375  Hydrophilic surface: 122.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00012151
ACROSORGANICS-ZINC01851039