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PUBCHEM-ZINC02171776

 MMsINC code: MMs02880352
Type: Neutral
Formula: C4H11NO
SMILES:   OC(CNC)C
InChI:   InChI=1/C4H11NO/c1-4(6)3-5-2/h4-6H,3H2,1-2H3/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.138 g/mol  logS: 0.51785  SlogP: -0.4134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118166  Sterimol/B1: 2.32318  Sterimol/B2: 2.67011  Sterimol/B3: 2.70646
  Sterimol/B4: 3.88593  Sterimol/L: 9.60488 
 
 Surface and Volume Properties
  Accessible surface: 279.857  Positive charged surface: 235.549  Negative charged surface: 44.3077  Volume: 103.375
  Hydrophobic surface: 187.948  Hydrophilic surface: 91.909
 
 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


MMs02880353
PUBCHEM-ZINC02171776