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PUBCHEM-ZINC03650725

 MMsINC code: MMs03033935
Type: Neutral
Formula: C8H15NO3
SMILES:   OC(=O)C(NC(=O)CC)C(C)C
InChI:   InChI=1/C8H15NO3/c1-4-6(10)9-7(5(2)3)8(11)12/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -0.69883  SlogP: 0.6218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128271  Sterimol/B1: 3.26017  Sterimol/B2: 3.65339  Sterimol/B3: 3.71838
  Sterimol/B4: 3.84523  Sterimol/L: 11.9791 
 
 Surface and Volume Properties
  Accessible surface: 382.789  Positive charged surface: 260.89  Negative charged surface: 121.9  Volume: 172.125
  Hydrophobic surface: 214.224  Hydrophilic surface: 168.565
 
 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


MMs03033936
PUBCHEM-ZINC03650725