MMsINC Database Search


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MMsINC code: MMs00859580

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OCC(OC(C)C)=O)cc2

InChI:

InChI=1/C21H20O6/c1-13(2)26-20(22)12-24-15-7-8-17-18(10-15)25-11-19(21(17)23)27-16-6-4-5-14(3)9-16/h4-11,13H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.328 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -5.88742	SlogP: 3.82092	Reactive groups: 1

Topological Properties
Globularity: 0.0352512	Sterimol/B1: 2.39695	Sterimol/B2: 2.52645	Sterimol/B3: 5.32521
Sterimol/B4: 6.81142	Sterimol/L: 21.166

Surface and Volume Properties
Accessible surface: 668.176	Positive charged surface: 396.406	Negative charged surface: 271.771	Volume: 347.375
Hydrophobic surface: 541.65	Hydrophilic surface: 126.526

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