MMsINC Database Search


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MMsINC code: MMs00865442

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

o1c2c(cc(OC(=O)CC)cc2)c(C(OCC)=O)c1-c1ccc(OC)cc1

InChI:

InChI=1/C21H20O6/c1-4-18(22)26-15-10-11-17-16(12-15)19(21(23)25-5-2)20(27-17)13-6-8-14(24-3)9-7-13/h6-12H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3642 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -6.54	SlogP: 4.6005	Reactive groups: 0

Topological Properties
Globularity: 0.0460045	Sterimol/B1: 2.37357	Sterimol/B2: 4.89183	Sterimol/B3: 5.21885
Sterimol/B4: 6.61418	Sterimol/L: 19.7885

Surface and Volume Properties
Accessible surface: 655.007	Positive charged surface: 421.827	Negative charged surface: 227.299	Volume: 346.25
Hydrophobic surface: 529.655	Hydrophilic surface: 125.352

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.