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NCID-ZINC01759050

 MMsINC code: MMs02366302
Type: Neutral
Formula: C4H11NO
SMILES:   OC(C(N)C)C
InChI:   InChI=1/C4H11NO/c1-3(5)4(2)6/h3-4,6H,5H2,1-2H3/t3-,4+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.138 g/mol  logS: 0.26622  SlogP: -0.2856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167048  Sterimol/B1: 2.79172  Sterimol/B2: 2.84739  Sterimol/B3: 2.88549
  Sterimol/B4: 4.21132  Sterimol/L: 8.46589 
 
 Surface and Volume Properties
  Accessible surface: 266.796  Positive charged surface: 200.155  Negative charged surface: 66.6413  Volume: 102
  Hydrophobic surface: 131.347  Hydrophilic surface: 135.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02366303
NCID-ZINC01759050