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MMsINC code: MMs02410991

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

OC(=O)C1C(C(O)=O)C(C=CC1c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H18O4/c21-19(22)17-15(13-7-3-1-4-8-13)11-12-16(18(17)20(23)24)14-9-5-2-6-10-14/h1-12,15-18H,(H,21,22)(H,23,24)/t15-,16+,17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1743 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -3.1577	SlogP: 3.5254	Reactive groups: 0

Topological Properties
Globularity: 0.192093	Sterimol/B1: 2.48998	Sterimol/B2: 3.7575	Sterimol/B3: 5.08399
Sterimol/B4: 8.73673	Sterimol/L: 13.9455

Surface and Volume Properties
Accessible surface: 525.185	Positive charged surface: 309.982	Negative charged surface: 215.202	Volume: 304.5
Hydrophobic surface: 373.097	Hydrophilic surface: 152.088

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs02410992
NCID-ZINC04831811