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NCID-ZINC01721070

 MMsINC code: MMs02345946
Type: Neutral
Formula: C7H11NO
SMILES:   O=C(N)C(CC#C)(C)C
InChI:   InChI=1/C7H11NO/c1-4-5-7(2,3)6(8)9/h1H,5H2,2-3H3,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.171 g/mol  logS: -0.95513  SlogP: 0.521208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286654  Sterimol/B1: 2.24803  Sterimol/B2: 2.37488  Sterimol/B3: 4.49162
  Sterimol/B4: 4.87435  Sterimol/L: 10.5462 
 
 Surface and Volume Properties
  Accessible surface: 313.408  Positive charged surface: 179.617  Negative charged surface: 133.79  Volume: 137.625
  Hydrophobic surface: 176.753  Hydrophilic surface: 136.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.