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PUBCHEM-ZINC00399786

 MMsINC code: MMs02675281
Type: Neutral
Formula: C5H11NO
SMILES:   O=C(N)C(CC)C
InChI:   InChI=1/C5H11NO/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H2,6,7)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.9557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: -0.79522  SlogP: 0.5178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146188  Sterimol/B1: 2.60002  Sterimol/B2: 3.18307  Sterimol/B3: 3.4461
  Sterimol/B4: 3.51946  Sterimol/L: 9.42648 
 
 Surface and Volume Properties
  Accessible surface: 282.775  Positive charged surface: 197.55  Negative charged surface: 85.2247  Volume: 111.5
  Hydrophobic surface: 140.852  Hydrophilic surface: 141.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.