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NCID-ZINC01733684

 MMsINC code: MMs02356078
Type: Neutral
Formula: C13H20O7
SMILES:   O(C(=O)C(C(C(OCC)=O)C)C(=O)C(OCC)=O)CC
InChI:   InChI=1/C13H20O7/c1-5-18-11(15)8(4)9(12(16)19-6-2)10(14)13(17)20-7-3/h8-9H,5-7H2,1-4H3/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.296 g/mol  logS: -1.9682  SlogP: 0.4971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503111  Sterimol/B1: 2.9927  Sterimol/B2: 3.27207  Sterimol/B3: 5.85094
  Sterimol/B4: 6.09676  Sterimol/L: 14.7019 
 
 Surface and Volume Properties
  Accessible surface: 562.167  Positive charged surface: 392.671  Negative charged surface: 169.496  Volume: 270.625
  Hydrophobic surface: 375.175  Hydrophilic surface: 186.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.