MMsINC Database Search


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MMsINC code: MMs01489869

Type: Neutral
Formula: C₂₁H₁₉NO₆

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)c2ccc(OC)cc2OC)=O)c1C

InChI:

InChI=1/C21H19NO6/c1-13-19(20(22-28-13)14-7-5-4-6-8-14)21(24)27-12-17(23)16-10-9-15(25-2)11-18(16)26-3/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.646 kcal/mol

Physical Properties
Molecular Weight: 381.384 g/mol	logS: -5.32154	SlogP: 3.70692	Reactive groups: 0

Topological Properties
Globularity: 0.134303	Sterimol/B1: 2.20889	Sterimol/B2: 3.81264	Sterimol/B3: 6.33859
Sterimol/B4: 10.3139	Sterimol/L: 17.4375

Surface and Volume Properties
Accessible surface: 659.392	Positive charged surface: 403.371	Negative charged surface: 256.02	Volume: 352.375
Hydrophobic surface: 557.164	Hydrophilic surface: 102.228

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.