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AURORAFEINCHEMIE-ZINC03944872

 MMsINC code: MMs00458057
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+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3176 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: 0.0591534  Sterimol/B1: 2.85516  Sterimol/B2: 3.10858  Sterimol/B3: 4.83431
  Sterimol/B4: 6.26157  Sterimol/L: 13.6903 
 
 Surface and Volume Properties
  Accessible surface: 482.238  Positive charged surface: 350.177  Negative charged surface: 132.061  Volume: 241.375
  Hydrophobic surface: 356.165  Hydrophilic surface: 126.073
 
 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


MMs00458059
AURORAFEINCHEMIE-ZINC03944872


MMs00458058
AURORAFEINCHEMIE-ZINC03944872