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MMsINC code: MMs03226682

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

O1c2cc(OC(C(O)=O)C)ccc2C=C(c2ccccc2)C1=O

InChI:

InChI=1/C18H14O5/c1-11(17(19)20)22-14-8-7-13-9-15(12-5-3-2-4-6-12)18(21)23-16(13)10-14/h2-11H,1H3,(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0167 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -4.92192	SlogP: 2.9981	Reactive groups: 0

Topological Properties
Globularity: 0.0422045	Sterimol/B1: 2.25987	Sterimol/B2: 2.48585	Sterimol/B3: 4.20667
Sterimol/B4: 5.74395	Sterimol/L: 17.9075

Surface and Volume Properties
Accessible surface: 553.079	Positive charged surface: 297.026	Negative charged surface: 256.053	Volume: 285.375
Hydrophobic surface: 376.244	Hydrophilic surface: 176.835

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

MMs03226683
PUBCHEM-ZINC05234689