MMsINC Database Search


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MMsINC code: MMs01555922

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O(C)c1cc2c(cc1C(OCC(=O)Nc1cc(OC)ccc1)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.63 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.74168	SlogP: 3.6525	Reactive groups: 0

Topological Properties
Globularity: 0.0122975	Sterimol/B1: 2.00335	Sterimol/B2: 3.85454	Sterimol/B3: 5.74473
Sterimol/B4: 6.23481	Sterimol/L: 20.1604

Surface and Volume Properties
Accessible surface: 651.551	Positive charged surface: 432.405	Negative charged surface: 208.325	Volume: 345.75
Hydrophobic surface: 557.236	Hydrophilic surface: 94.315

Pharmacophoric Properties
Hydrogen bond donors: 1	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.