MMsINC Database Search


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MMsINC code: MMs02093148

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C)c1ccc(cc1)C(=O)\C(=C\N(C)C)\c1ccc(OC)cc1

InChI:

InChI=1/C19H21NO3/c1-20(2)13-18(14-5-9-16(22-3)10-6-14)19(21)15-7-11-17(23-4)12-8-15/h5-13H,1-4H3/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.242 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.7385	SlogP: 3.4892	Reactive groups: 1

Topological Properties
Globularity: 0.0925873	Sterimol/B1: 3.54332	Sterimol/B2: 4.08651	Sterimol/B3: 5.80288
Sterimol/B4: 6.92537	Sterimol/L: 15.1356

Surface and Volume Properties
Accessible surface: 560.096	Positive charged surface: 426.497	Negative charged surface: 133.599	Volume: 309.625
Hydrophobic surface: 506.463	Hydrophilic surface: 53.633

Pharmacophoric Properties
Hydrogen bond donors: 0	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.