MMsINC Database Search


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MMsINC code: MMs03422923

Type: Neutral
Formula: C₂₂H₁₆O₅

SMILES:

O1C2(c3c(cccc3)C1=O)c1c(Oc3c2ccc(O)c3)cc(OCC)cc1

InChI:

InChI=1/C22H16O5/c1-2-25-14-8-10-18-20(12-14)26-19-11-13(23)7-9-17(19)22(18)16-6-4-3-5-15(16)21(24)27-22/h3-12,23H,2H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4447 kcal/mol

Physical Properties
Molecular Weight: 360.365 g/mol	logS: -5.9894	SlogP: 4.6704	Reactive groups: 0

Topological Properties
Globularity: 0.119467	Sterimol/B1: 4.51624	Sterimol/B2: 4.87906	Sterimol/B3: 5.49864
Sterimol/B4: 6.65121	Sterimol/L: 15.4559

Surface and Volume Properties
Accessible surface: 588.812	Positive charged surface: 332.784	Negative charged surface: 256.027	Volume: 329.75
Hydrophobic surface: 452.54	Hydrophilic surface: 136.272

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.