MMsINC Database Search


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MMsINC code: MMs01816040

Type: Neutral
Formula: C₂₂H₁₆O₅

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(OC(=O)c1cc(OC)ccc1)c2C

InChI:

InChI=1/C22H16O5/c1-13-19(26-21(23)14-6-5-7-15(12-14)25-2)11-10-17-16-8-3-4-9-18(16)22(24)27-20(13)17/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.744 kcal/mol

Physical Properties
Molecular Weight: 360.365 g/mol	logS: -7.01647	SlogP: 4.42242	Reactive groups: 0

Topological Properties
Globularity: 0.0483739	Sterimol/B1: 2.74576	Sterimol/B2: 2.87687	Sterimol/B3: 5.02755
Sterimol/B4: 6.1056	Sterimol/L: 19.5226

Surface and Volume Properties
Accessible surface: 601.068	Positive charged surface: 345.354	Negative charged surface: 246.109	Volume: 333.875
Hydrophobic surface: 513.902	Hydrophilic surface: 87.166

Pharmacophoric Properties
Hydrogen bond donors: 0	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.