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AURORAFEINCHEMIE-ZINC02114647

 MMsINC code: MMs00450531
Type: Neutral
Formula: C18H20O4
SMILES:   O1c2cc(OC)c3C4=C(CCC4)C(Oc3c2CCC1(C)C)=O
InChI:   InChI=1/C18H20O4/c1-18(2)8-7-12-13(22-18)9-14(20-3)15-10-5-4-6-11(10)17(19)21-16(12)15/h9H,4-8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.354 g/mol  logS: -4.67235  SlogP: 3.65527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589302  Sterimol/B1: 2.04256  Sterimol/B2: 4.83927  Sterimol/B3: 5.17713
  Sterimol/B4: 6.24396  Sterimol/L: 14.7807 
 
 Surface and Volume Properties
  Accessible surface: 513.328  Positive charged surface: 381.397  Negative charged surface: 131.93  Volume: 286.625
  Hydrophobic surface: 417.613  Hydrophilic surface: 95.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.