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MMsINC code: MMs01902471

Type: Neutral
Formula: C₂₂H₁₈O₅

SMILES:

o1c(ccc1C(c1oc(cc1)C)c1oc(cc1)C)-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C22H18O5/c1-13-3-9-18(25-13)21(19-10-4-14(2)26-19)20-12-11-17(27-20)15-5-7-16(8-6-15)22(23)24/h3-12,21H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4507 kcal/mol

Physical Properties
Molecular Weight: 362.381 g/mol	logS: -7.07634	SlogP: 5.62784	Reactive groups: 0

Topological Properties
Globularity: 0.250258	Sterimol/B1: 2.16856	Sterimol/B2: 2.2487	Sterimol/B3: 7.64084
Sterimol/B4: 9.4048	Sterimol/L: 15.3745

Surface and Volume Properties
Accessible surface: 659.672	Positive charged surface: 366.575	Negative charged surface: 293.097	Volume: 343.5
Hydrophobic surface: 560.154	Hydrophilic surface: 99.518

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01902472
IBS-ZINC04862821