MMsINC Database Search


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MMsINC code: MMs02266692

Type: Neutral
Formula: C₂₀H₁₆O₅

SMILES:

O1c2c(C(=O)C(C)C1C)c(O)cc1OC(=O)C=C(c12)c1ccccc1

InChI:

InChI=1/C20H16O5/c1-10-11(2)24-20-17-13(12-6-4-3-5-7-12)8-16(22)25-15(17)9-14(21)18(20)19(10)23/h3-11,21H,1-2H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.903 kcal/mol

Physical Properties
Molecular Weight: 336.343 g/mol	logS: -5.10157	SlogP: 3.15989	Reactive groups: 0

Topological Properties
Globularity: 0.221825	Sterimol/B1: 2.048	Sterimol/B2: 2.34733	Sterimol/B3: 5.60977
Sterimol/B4: 9.34725	Sterimol/L: 12.1066

Surface and Volume Properties
Accessible surface: 516.57	Positive charged surface: 301.693	Negative charged surface: 214.878	Volume: 306.625
Hydrophobic surface: 343.586	Hydrophilic surface: 172.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.