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AURORAFEINCHEMIE-ZINC03944873

 MMsINC code: MMs00458060
Type: Neutral
Formula: C13H20O4
SMILES:   O=C1CC(=O)CC(CCCCC)C1C(OC)=O
InChI:   InChI=1/C13H20O4/c1-3-4-5-6-9-7-10(14)8-11(15)12(9)13(16)17-2/h9,12H,3-8H2,1-2H3/t9-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.299 g/mol  logS: -3.10844  SlogP: 1.9041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118062  Sterimol/B1: 2.99313  Sterimol/B2: 3.89182  Sterimol/B3: 4.08671
  Sterimol/B4: 6.18561  Sterimol/L: 13.8334 
 
 Surface and Volume Properties
  Accessible surface: 477.893  Positive charged surface: 342.929  Negative charged surface: 134.964  Volume: 239.625
  Hydrophobic surface: 358.286  Hydrophilic surface: 119.607
 
 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


MMs00458062
AURORAFEINCHEMIE-ZINC03944873


MMs00458061
AURORAFEINCHEMIE-ZINC03944873