MMsINC Database Search


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MMsINC code: MMs00875340

Type: Neutral
Formula: C₂₁H₂₂O₅

SMILES:

o1c2c(cc(OCc3ccc(cc3)C)cc2)c(C(OCCOC)=O)c1C

InChI:

InChI=1/C21H22O5/c1-14-4-6-16(7-5-14)13-25-17-8-9-19-18(12-17)20(15(2)26-19)21(22)24-11-10-23-3/h4-9,12H,10-11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7933 kcal/mol

Physical Properties
Molecular Weight: 354.402 g/mol	logS: -5.96017	SlogP: 4.69824	Reactive groups: 0

Topological Properties
Globularity: 0.059434	Sterimol/B1: 3.55068	Sterimol/B2: 4.14537	Sterimol/B3: 4.64409
Sterimol/B4: 8.06362	Sterimol/L: 17.1626

Surface and Volume Properties
Accessible surface: 686.993	Positive charged surface: 442.57	Negative charged surface: 238.888	Volume: 347.875
Hydrophobic surface: 627.152	Hydrophilic surface: 59.841

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.