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NCID-ZINC01712656

 MMsINC code: MMs02339381
Type: Ionized
Formula: C12H18O5-2
SMILES:   O=C(C(C(C)C)(CCC(=O)[O-])CCC(=O)[O-])C
InChI:   InChI=1/C12H20O5/c1-8(2)12(9(3)13,6-4-10(14)15)7-5-11(16)17/h8H,4-7H2,1-3H3,(H,14,15)(H,16,17)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.271 g/mol  logS: -1.5979  SlogP: -0.722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.448167  Sterimol/B1: 2.35135  Sterimol/B2: 3.02013  Sterimol/B3: 5.78643
  Sterimol/B4: 6.57915  Sterimol/L: 12.3022 
 
 Surface and Volume Properties
  Accessible surface: 445.514  Positive charged surface: 226.888  Negative charged surface: 218.627  Volume: 235.125
  Hydrophobic surface: 202.494  Hydrophilic surface: 243.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs02339380
NCID-ZINC01712656