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PUBCHEM-ZINC05909791

 MMsINC code: MMs03440607
Type: Ionized
Formula: C8H14NO3-
SMILES:   O=C(NC(C)C)CCCC(=O)[O-]
InChI:   InChI=1/C8H15NO3/c1-6(2)9-7(10)4-3-5-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.02426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.204 g/mol  logS: -0.63943  SlogP: -0.5688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614631  Sterimol/B1: 2.25956  Sterimol/B2: 2.51031  Sterimol/B3: 3.4882
  Sterimol/B4: 4.61421  Sterimol/L: 13.8424 
 
 Surface and Volume Properties
  Accessible surface: 399.557  Positive charged surface: 259.171  Negative charged surface: 140.387  Volume: 173
  Hydrophobic surface: 219.242  Hydrophilic surface: 180.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03440606
PUBCHEM-ZINC05909791