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MMsINC code: MMs02182837

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

O(C)c1ccc(cc1)C(c1ccccc1C(O)=O)c1ccc(O)cc1

InChI:

InChI=1/C21H18O4/c1-25-17-12-8-15(9-13-17)20(14-6-10-16(22)11-7-14)18-4-2-3-5-19(18)21(23)24/h2-13,20,22H,1H3,(H,23,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.395 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -4.80155	SlogP: 4.2792	Reactive groups: 0

Topological Properties
Globularity: 0.191698	Sterimol/B1: 3.75011	Sterimol/B2: 4.52384	Sterimol/B3: 5.95128
Sterimol/B4: 6.34376	Sterimol/L: 13.9071

Surface and Volume Properties
Accessible surface: 565.393	Positive charged surface: 359.99	Negative charged surface: 205.403	Volume: 316.375
Hydrophobic surface: 430.891	Hydrophilic surface: 134.502

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02182838
MDPI-ZINC03850591