MMsINC Database Search


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MMsINC code: MMs02187271

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

o1c2c(cc1)c(OC)c(C(=O)\C=C/c1ccc(OC)cc1)c(OC)c2

InChI:

InChI=1/C20H18O5/c1-22-14-7-4-13(5-8-14)6-9-16(21)19-18(23-2)12-17-15(10-11-25-17)20(19)24-3/h4-12H,1-3H3/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.68 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -5.55998	SlogP: 4.3547	Reactive groups: 1

Topological Properties
Globularity: 0.0448768	Sterimol/B1: 3.43214	Sterimol/B2: 3.54323	Sterimol/B3: 4.16179
Sterimol/B4: 7.05145	Sterimol/L: 16.3558

Surface and Volume Properties
Accessible surface: 580.378	Positive charged surface: 403.834	Negative charged surface: 172.587	Volume: 322.5
Hydrophobic surface: 545.89	Hydrophilic surface: 34.488

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.