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MMsINC code: MMs03963776

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

O1c2c(cccc2)C(O)=C(C(CC(O)=O)c2ccccc2)C1=O

InChI:

InChI=1/C18H14O5/c19-15(20)10-13(11-6-2-1-3-7-11)16-17(21)12-8-4-5-9-14(12)23-18(16)22/h1-9,13,21H,10H2,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9281 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -4.03636	SlogP: 3.1332	Reactive groups: 0

Topological Properties
Globularity: 0.255539	Sterimol/B1: 2.31273	Sterimol/B2: 3.59361	Sterimol/B3: 4.94584
Sterimol/B4: 8.52541	Sterimol/L: 13.2819

Surface and Volume Properties
Accessible surface: 503.731	Positive charged surface: 283.138	Negative charged surface: 220.593	Volume: 279.625
Hydrophobic surface: 357.836	Hydrophilic surface: 145.895

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

MMs03963777
VITASM-ZINC04741209