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PUBCHEM-ZINC05907820

 MMsINC code: MMs03439510
Type: Neutral
Formula: C8H15NO3
SMILES:   OC(=O)CCC(=O)NCC(C)C
InChI:   InChI=1/C8H15NO3/c1-6(2)5-9-7(10)3-4-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)

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Potential Energy
Epot(MMFF94)=-4.94162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -0.25354  SlogP: 0.6234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431862  Sterimol/B1: 2.08102  Sterimol/B2: 2.53219  Sterimol/B3: 3.39468
  Sterimol/B4: 4.70345  Sterimol/L: 14.2811 
 
 Surface and Volume Properties
  Accessible surface: 401.987  Positive charged surface: 281.793  Negative charged surface: 120.194  Volume: 174.375
  Hydrophobic surface: 216.906  Hydrophilic surface: 185.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03439511
PUBCHEM-ZINC05907820