MMsINC Database Search


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MMsINC code: MMs01663150

Type: Neutral
Formula: C₁₉H₂₀O₆

SMILES:

O(C)c1cc(ccc1OC)CC(OCc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C19H20O6/c1-22-16-9-6-14(10-17(16)23-2)11-18(20)25-12-13-4-7-15(8-5-13)19(21)24-3/h4-10H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2958 kcal/mol

Physical Properties
Molecular Weight: 344.363 g/mol	logS: -4.07847	SlogP: 3.04267	Reactive groups: 1

Topological Properties
Globularity: 0.0223454	Sterimol/B1: 2.47427	Sterimol/B2: 2.89748	Sterimol/B3: 3.74292
Sterimol/B4: 7.21441	Sterimol/L: 21.2626

Surface and Volume Properties
Accessible surface: 655.474	Positive charged surface: 482.645	Negative charged surface: 172.829	Volume: 329.25
Hydrophobic surface: 557.918	Hydrophilic surface: 97.556

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.