MMsINC Database Search


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MMsINC code: MMs00647382

Type: Neutral
Formula: C₂₀H₁₈O₆

SMILES:

O1C=C(Oc2cc(ccc2C)C)C(=O)c2c1cc(OC(OCC)=O)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6489 kcal/mol

Physical Properties
Molecular Weight: 354.358 g/mol	logS: -5.68511	SlogP: 4.33424	Reactive groups: 1

Topological Properties
Globularity: 0.0512473	Sterimol/B1: 3.37328	Sterimol/B2: 3.72231	Sterimol/B3: 4.37019
Sterimol/B4: 6.11838	Sterimol/L: 18.8844

Surface and Volume Properties
Accessible surface: 627.726	Positive charged surface: 370.363	Negative charged surface: 257.362	Volume: 328.625
Hydrophobic surface: 510.266	Hydrophilic surface: 117.46

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.