MMsINC Database Search


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MMsINC code: MMs01506339

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)Nc1cc(ccc1C)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7274 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -5.45425	SlogP: 3.71759	Reactive groups: 0

Topological Properties
Globularity: 0.138788	Sterimol/B1: 2.1013	Sterimol/B2: 3.42761	Sterimol/B3: 6.34228
Sterimol/B4: 9.59705	Sterimol/L: 16.6856

Surface and Volume Properties
Accessible surface: 630.725	Positive charged surface: 424.112	Negative charged surface: 203.051	Volume: 335.5
Hydrophobic surface: 541.822	Hydrophilic surface: 88.903

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.