MMsINC Database Search


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MMsINC code: MMs01496818

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

o1c2c(cccc2)c(C)c1C(OCC(=O)NCc1ccc(OC)cc1)=O

InChI:

InChI=1/C20H19NO5/c1-13-16-5-3-4-6-17(16)26-19(13)20(23)25-12-18(22)21-11-14-7-9-15(24-2)10-8-14/h3-10H,11-12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9014 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -5.51618	SlogP: 3.48942	Reactive groups: 0

Topological Properties
Globularity: 0.0230397	Sterimol/B1: 1.969	Sterimol/B2: 3.5515	Sterimol/B3: 3.826
Sterimol/B4: 7.26224	Sterimol/L: 22.409

Surface and Volume Properties
Accessible surface: 650.382	Positive charged surface: 418.535	Negative charged surface: 225.92	Volume: 332.875
Hydrophobic surface: 536.21	Hydrophilic surface: 114.172

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.