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MMsINC code: MMs00856173

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1c2c(ccc(OC(C(O)=O)C)c2C)C(C)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C21H20O5/c1-12-16-9-10-18(25-14(3)20(22)23)13(2)19(16)26-21(24)17(12)11-15-7-5-4-6-8-15/h4-10,14H,11H2,1-3H3,(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.303 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.47426	SlogP: 3.78209	Reactive groups: 0

Topological Properties
Globularity: 0.0839675	Sterimol/B1: 2.14868	Sterimol/B2: 2.50167	Sterimol/B3: 5.7506
Sterimol/B4: 6.85285	Sterimol/L: 17.5756

Surface and Volume Properties
Accessible surface: 595.096	Positive charged surface: 347.955	Negative charged surface: 247.141	Volume: 334.875
Hydrophobic surface: 440.192	Hydrophilic surface: 154.904

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

MMs00856174
CHEMDIV-ZINC00637122