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ACROSORGANICS-ZINC02041069

 MMsINC code: MMs00012718
Type: Neutral
Formula: C4H11NO
SMILES:   OCCNCC
InChI:   InChI=1/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.18557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.138 g/mol  logS: 0.51785  SlogP: -0.4118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108557  Sterimol/B1: 2.31533  Sterimol/B2: 2.68479  Sterimol/B3: 2.69775
  Sterimol/B4: 3.57127  Sterimol/L: 9.62309 
 
 Surface and Volume Properties
  Accessible surface: 287.613  Positive charged surface: 240.853  Negative charged surface: 46.7599  Volume: 105.625
  Hydrophobic surface: 193.504  Hydrophilic surface: 94.109
 
 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


MMs00012719
ACROSORGANICS-ZINC02041069