MMsINC Database Search


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MMsINC code: MMs00061718

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(C)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccccc2)cc1

InChI:

InChI=1/C19H19NO3/c1-4-23-19(21)18-13(2)20(14-8-6-5-7-9-14)17-11-10-15(22-3)12-16(17)18/h5-12H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6279 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.46536	SlogP: 4.12422	Reactive groups: 0

Topological Properties
Globularity: 0.0852158	Sterimol/B1: 2.58761	Sterimol/B2: 2.966	Sterimol/B3: 4.78295
Sterimol/B4: 9.82051	Sterimol/L: 15.3587

Surface and Volume Properties
Accessible surface: 581.405	Positive charged surface: 368.616	Negative charged surface: 207.036	Volume: 308
Hydrophobic surface: 511.174	Hydrophilic surface: 70.231

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.