MMsINC Database Search


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MMsINC code: MMs02572166

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1C=C(Oc2ccccc2CC)C(=O)c2c1cc(OC(OCC)=O)cc2

InChI:

InChI=1/C20H18O6/c1-3-13-7-5-6-8-16(13)26-18-12-24-17-11-14(25-20(22)23-4-2)9-10-15(17)19(18)21/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7319 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -5.72641	SlogP: 4.27977	Reactive groups: 1

Topological Properties
Globularity: 0.0462261	Sterimol/B1: 2.52505	Sterimol/B2: 3.03058	Sterimol/B3: 4.68806
Sterimol/B4: 7.06797	Sterimol/L: 18.6057

Surface and Volume Properties
Accessible surface: 622.293	Positive charged surface: 366.417	Negative charged surface: 255.877	Volume: 328.125
Hydrophobic surface: 484.506	Hydrophilic surface: 137.787

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.