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MMsINC code: MMs03719834

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

O(Cc1cc(ccc1OC)\C=C\C(O)=O)c1cc(cc(C)c1C)C

InChI:

InChI=1/C20H22O4/c1-13-9-14(2)15(3)19(10-13)24-12-17-11-16(6-8-20(21)22)5-7-18(17)23-4/h5-11H,12H2,1-4H3,(H,21,22)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2345 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -4.83707	SlogP: 4.56366	Reactive groups: 0

Topological Properties
Globularity: 0.0108447	Sterimol/B1: 2.51266	Sterimol/B2: 2.52272	Sterimol/B3: 4.83851
Sterimol/B4: 7.85788	Sterimol/L: 16.5571

Surface and Volume Properties
Accessible surface: 620.039	Positive charged surface: 385.371	Negative charged surface: 234.668	Volume: 327.875
Hydrophobic surface: 509.652	Hydrophilic surface: 110.387

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03719835
PUBCHEM-ZINC06418593