MMsINC Database Search


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MMsINC code: MMs00856225

Type: Neutral
Formula: C₂₃H₁₈O₄

SMILES:

o1c2c(cc(OCc3ccc(cc3)C)cc2)c(C(O)=O)c1-c1ccccc1

InChI:

InChI=1/C23H18O4/c1-15-7-9-16(10-8-15)14-26-18-11-12-20-19(13-18)21(23(24)25)22(27-20)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5903 kcal/mol

Physical Properties
Molecular Weight: 358.393 g/mol	logS: -7.48699	SlogP: 5.95182	Reactive groups: 0

Topological Properties
Globularity: 0.0238055	Sterimol/B1: 3.58006	Sterimol/B2: 3.69924	Sterimol/B3: 3.86134
Sterimol/B4: 6.10866	Sterimol/L: 21.1395

Surface and Volume Properties
Accessible surface: 646.276	Positive charged surface: 349.262	Negative charged surface: 291.478	Volume: 345.625
Hydrophobic surface: 550.735	Hydrophilic surface: 95.541

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00856226
CHEMDIV-ZINC00639330