MMsINC Database Search


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MMsINC code: MMs01496856

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

o1nc(C)c(COc2ccc(cc2)C(OCC(=O)c2ccccc2)=O)c1C

InChI:

InChI=1/C21H19NO5/c1-14-19(15(2)27-22-14)12-25-18-10-8-17(9-11-18)21(24)26-13-20(23)16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.439 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -4.95727	SlogP: 4.17654	Reactive groups: 0

Topological Properties
Globularity: 0.0484291	Sterimol/B1: 2.06918	Sterimol/B2: 3.68873	Sterimol/B3: 5.46979
Sterimol/B4: 7.16222	Sterimol/L: 21.3721

Surface and Volume Properties
Accessible surface: 659.961	Positive charged surface: 352.769	Negative charged surface: 307.191	Volume: 346.25
Hydrophobic surface: 549.778	Hydrophilic surface: 110.183

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.