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ALFAAESAR-ZINC01577266

 MMsINC code: MMs00021356
Type: Neutral
Formula: C7H13NO2
SMILES:   O(C(=O)C=C)CCN(C)C
InChI:   InChI=1/C7H13NO2/c1-4-7(9)10-6-5-8(2)3/h4H,1,5-6H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: -0.39283  SlogP: 0.2772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118418  Sterimol/B1: 2.35072  Sterimol/B2: 2.65849  Sterimol/B3: 3.85553
  Sterimol/B4: 4.64045  Sterimol/L: 12.0693 
 
 Surface and Volume Properties
  Accessible surface: 368.011  Positive charged surface: 280.053  Negative charged surface: 87.9576  Volume: 155.25
  Hydrophobic surface: 286.206  Hydrophilic surface: 81.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00021357
ALFAAESAR-ZINC01577266