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MMsINC code: MMs01749433

Type: Neutral
Formula: C₂₁H₁₆O₄

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C21H16O4/c22-20(23)17-11-13-18(14-12-17)25-21(24)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.532 kcal/mol

Physical Properties
Molecular Weight: 332.355 g/mol	logS: -5.17227	SlogP: 4.1223	Reactive groups: 0

Topological Properties
Globularity: 0.130468	Sterimol/B1: 2.22947	Sterimol/B2: 3.27788	Sterimol/B3: 4.91411
Sterimol/B4: 9.31575	Sterimol/L: 15.1572

Surface and Volume Properties
Accessible surface: 590.687	Positive charged surface: 316.884	Negative charged surface: 273.803	Volume: 317.875
Hydrophobic surface: 470.253	Hydrophilic surface: 120.434

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01749434
IBS-ZINC00535962