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KEYORGANICS-ZINC01671079

 MMsINC code: MMs02109806
Type: Neutral
Formula: C6H11NO2
SMILES:   OC(=O)C(N)(C)C1CC1
InChI:   InChI=1/C6H11NO2/c1-6(7,5(8)9)4-2-3-4/h4H,2-3,7H2,1H3,(H,8,9)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: -0.23366  SlogP: 0.1984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.33398  Sterimol/B1: 2.05335  Sterimol/B2: 3.24617  Sterimol/B3: 3.61357
  Sterimol/B4: 4.97322  Sterimol/L: 9.08289 
 
 Surface and Volume Properties
  Accessible surface: 304.177  Positive charged surface: 193.833  Negative charged surface: 110.344  Volume: 131.125
  Hydrophobic surface: 125.887  Hydrophilic surface: 178.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02109807
KEYORGANICS-ZINC01671079