MMsINC Database Search


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MMsINC code: MMs00627337

Type: Neutral
Formula: C₂₀H₁₆O₅

SMILES:

Oc1cc2c(cc1C(OCc1ccc(cc1)C(OC)=O)=O)cccc2

InChI:

InChI=1/C20H16O5/c1-24-19(22)14-8-6-13(7-9-14)12-25-20(23)17-10-15-4-2-3-5-16(15)11-18(17)21/h2-11,21H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2604 kcal/mol

Physical Properties
Molecular Weight: 336.343 g/mol	logS: -5.43217	SlogP: 3.9554	Reactive groups: 0

Topological Properties
Globularity: 0.03625	Sterimol/B1: 3.05719	Sterimol/B2: 3.84614	Sterimol/B3: 4.38025
Sterimol/B4: 6.85053	Sterimol/L: 18.3962

Surface and Volume Properties
Accessible surface: 608.058	Positive charged surface: 369.516	Negative charged surface: 228.173	Volume: 315.25
Hydrophobic surface: 487.372	Hydrophilic surface: 120.686

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.