MMsINC Database Search


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MMsINC code: MMs02573383

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O1c2c(cc(cc2C)C)C(=O)C(O)=C1c1ccc(N(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.165 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.78437	SlogP: 3.87134	Reactive groups: 1

Topological Properties
Globularity: 0.0331251	Sterimol/B1: 3.20158	Sterimol/B2: 3.32975	Sterimol/B3: 4.81877
Sterimol/B4: 5.1683	Sterimol/L: 17.3028

Surface and Volume Properties
Accessible surface: 569.069	Positive charged surface: 391.802	Negative charged surface: 177.267	Volume: 305.125
Hydrophobic surface: 490.303	Hydrophilic surface: 78.766

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.