MMsINC Database Search


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MMsINC code: MMs01508379

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C20H19NO5/c1-3-25-20(23)13-4-6-15(7-5-13)21-19(22)10-14-12-26-18-11-16(24-2)8-9-17(14)18/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3199 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -5.62099	SlogP: 3.79927	Reactive groups: 0

Topological Properties
Globularity: 0.0559684	Sterimol/B1: 3.7183	Sterimol/B2: 3.7748	Sterimol/B3: 4.23537
Sterimol/B4: 6.90246	Sterimol/L: 19.771

Surface and Volume Properties
Accessible surface: 638.739	Positive charged surface: 417.556	Negative charged surface: 218.268	Volume: 332.625
Hydrophobic surface: 519.236	Hydrophilic surface: 119.503

Pharmacophoric Properties
Hydrogen bond donors: 1	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.