MMsINC Database Search


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MMsINC code: MMs03522625

Type: Neutral
Formula: C₂₀H₂₄O₃

SMILES:

Oc1cc(C)c(\C=C\C(=C/C=C\C(=C\C(O)=O)\C)\C)c(C)c1C

InChI:

InChI=1/C20H24O3/c1-13(7-6-8-14(2)11-20(22)23)9-10-18-15(3)12-19(21)17(5)16(18)4/h6-12,21H,1-5H3,(H,22,23)/b8-6-,10-9+,13-7+,14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.173 kcal/mol

Physical Properties
Molecular Weight: 312.409 g/mol	logS: -6.66542	SlogP: 4.86406	Reactive groups: 0

Topological Properties
Globularity: 0.108868	Sterimol/B1: 2.02644	Sterimol/B2: 4.00287	Sterimol/B3: 4.60376
Sterimol/B4: 7.71206	Sterimol/L: 15.6368

Surface and Volume Properties
Accessible surface: 606.264	Positive charged surface: 378.55	Negative charged surface: 227.714	Volume: 328.625
Hydrophobic surface: 473.191	Hydrophilic surface: 133.073

Pharmacophoric Properties
Hydrogen bond donors: 3	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.