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MMsINC code: MMs00817658

Type: Neutral
Formula: C₂₁H₁₄O₅

SMILES:

O1c2cc(OC(C(O)=O)c3ccccc3)ccc2-c2c(cccc2)C1=O

InChI:

InChI=1/C21H14O5/c22-20(23)19(13-6-2-1-3-7-13)25-14-10-11-16-15-8-4-5-9-17(15)21(24)26-18(16)12-14/h1-12,19H,(H,22,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.168 kcal/mol

Physical Properties
Molecular Weight: 346.338 g/mol	logS: -6.50568	SlogP: 4.1864	Reactive groups: 0

Topological Properties
Globularity: 0.0491002	Sterimol/B1: 2.40128	Sterimol/B2: 3.85543	Sterimol/B3: 5.30147
Sterimol/B4: 5.44252	Sterimol/L: 18.0383

Surface and Volume Properties
Accessible surface: 577.787	Positive charged surface: 288.999	Negative charged surface: 277.552	Volume: 315.25
Hydrophobic surface: 436.454	Hydrophilic surface: 141.333

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00817659
CHEMBRIDGE-ZINC04980059