MMsINC Database Search


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MMsINC code: MMs00683203

Type: Neutral
Formula: C₂₂H₁₈O₅

SMILES:

O1c2cc(OCc3ccc(OC)cc3)ccc2-c2c(cc(OC)cc2)C1=O

InChI:

InChI=1/C22H18O5/c1-24-15-5-3-14(4-6-15)13-26-17-8-10-19-18-9-7-16(25-2)11-20(18)22(23)27-21(19)12-17/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.018 kcal/mol

Physical Properties
Molecular Weight: 362.381 g/mol	logS: -6.6106	SlogP: 4.7488	Reactive groups: 0

Topological Properties
Globularity: 0.0239836	Sterimol/B1: 2.69412	Sterimol/B2: 3.92532	Sterimol/B3: 4.59493
Sterimol/B4: 4.9643	Sterimol/L: 22.4308

Surface and Volume Properties
Accessible surface: 639.269	Positive charged surface: 401.067	Negative charged surface: 227.942	Volume: 339.625
Hydrophobic surface: 547.393	Hydrophilic surface: 91.876

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.