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MMsINC code: MMs00552197

Type: Neutral
Formula: C₂₁H₂₀O₄

SMILES:

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

InChI:

InChI=1/C21H20O4/c1-25-21(24)19-17(15-10-6-3-7-11-15)13-12-16(18(19)20(22)23)14-8-4-2-5-9-14/h2-13,16-19H,1H3,(H,22,23)/t16-,17+,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9604 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -3.57003	SlogP: 3.6138	Reactive groups: 0

Topological Properties
Globularity: 0.245913	Sterimol/B1: 2.23777	Sterimol/B2: 2.25396	Sterimol/B3: 6.23261
Sterimol/B4: 7.45895	Sterimol/L: 13.9029

Surface and Volume Properties
Accessible surface: 548.209	Positive charged surface: 350.61	Negative charged surface: 197.599	Volume: 323.625
Hydrophobic surface: 446.417	Hydrophilic surface: 101.792

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00552198
CHEMBLOCK-ZINC04462279