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MMsINC code: MMs02387342

Type: Neutral
Formula: C₁₈H₁₂O₄

SMILES:

OC(=O)C=1C2c3c(C(c4c2cccc4)C=1C(O)=O)cccc3

InChI:

InChI=1/C18H12O4/c19-17(20)15-13-9-5-1-2-6-10(9)14(16(15)18(21)22)12-8-4-3-7-11(12)13/h1-8,13-14H,(H,19,20)(H,21,22)/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.171 kcal/mol

Physical Properties
Molecular Weight: 292.29 g/mol	logS: -3.75988	SlogP: 2.7432	Reactive groups: 0

Topological Properties
Globularity: 0.587058	Sterimol/B1: 3.26221	Sterimol/B2: 3.88483	Sterimol/B3: 5.19462
Sterimol/B4: 6.37294	Sterimol/L: 10.8651

Surface and Volume Properties
Accessible surface: 495.196	Positive charged surface: 261.384	Negative charged surface: 233.812	Volume: 264.5
Hydrophobic surface: 324.477	Hydrophilic surface: 170.719

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02387343
NCID-ZINC04429313