MMsINC Database Search


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MMsINC code: MMs00061719

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

Oc1cc2c(n(Cc3ccccc3)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C19H19NO3/c1-3-23-19(22)18-13(2)20(12-14-7-5-4-6-8-14)17-10-9-15(21)11-16(17)18/h4-11,21H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6533 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -3.99707	SlogP: 4.14672	Reactive groups: 0

Topological Properties
Globularity: 0.184782	Sterimol/B1: 2.50777	Sterimol/B2: 3.36881	Sterimol/B3: 5.64075
Sterimol/B4: 8.82845	Sterimol/L: 13.8015

Surface and Volume Properties
Accessible surface: 562.524	Positive charged surface: 332.013	Negative charged surface: 224.757	Volume: 308
Hydrophobic surface: 441.359	Hydrophilic surface: 121.165

Pharmacophoric Properties
Hydrogen bond donors: 1	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.