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MAYBRIDGE-ZINC01045393

 MMsINC code: MMs02155980
Type: Neutral
Formula: C10H14O5
SMILES:   O=C1CCC(CC1C(OC)=O)C(OC)=O
InChI:   InChI=1/C10H14O5/c1-14-9(12)6-3-4-8(11)7(5-6)10(13)15-2/h6-7H,3-5H2,1-2H3/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.217 g/mol  logS: -0.68549  SlogP: 0.3178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15572  Sterimol/B1: 2.78022  Sterimol/B2: 2.87077  Sterimol/B3: 3.99038
  Sterimol/B4: 5.57591  Sterimol/L: 12.9688 
 
 Surface and Volume Properties
  Accessible surface: 414.214  Positive charged surface: 310.299  Negative charged surface: 103.915  Volume: 197.375
  Hydrophobic surface: 313.576  Hydrophilic surface: 100.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.