MMsINC Database Search


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MMsINC code: MMs00879740

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(C)c1cc2c(cc(nc2C)-c2ccc(OC)cc2)cc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.87 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.86433	SlogP: 4.23602	Reactive groups: 0

Topological Properties
Globularity: 0.00875915	Sterimol/B1: 2.18166	Sterimol/B2: 2.37857	Sterimol/B3: 2.51215
Sterimol/B4: 9.47727	Sterimol/L: 18.1503

Surface and Volume Properties
Accessible surface: 569.978	Positive charged surface: 411.074	Negative charged surface: 142.965	Volume: 306.5
Hydrophobic surface: 531.547	Hydrophilic surface: 38.431

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.