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NCID-ZINC01566593

 MMsINC code: MMs02227866
Type: Neutral
Formula: C5H11NO
SMILES:   O=C(NC)C(C)C
InChI:   InChI=1/C5H11NO/c1-4(2)5(7)6-3/h4H,1-3H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.44713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: -0.17401  SlogP: 0.3884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114061  Sterimol/B1: 2.42624  Sterimol/B2: 2.86778  Sterimol/B3: 2.97093
  Sterimol/B4: 4.59599  Sterimol/L: 9.53678 
 
 Surface and Volume Properties
  Accessible surface: 291.626  Positive charged surface: 228.34  Negative charged surface: 63.2862  Volume: 115.5
  Hydrophobic surface: 206.097  Hydrophilic surface: 85.529
 
 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.