MMsINC Database Search


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MMsINC code: MMs01698638

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C)c1ccc(cc1\C=C\C(=O)NCc1ccc(OC)cc1)C

InChI:

InChI=1/C19H21NO3/c1-14-4-10-18(23-3)16(12-14)7-11-19(21)20-13-15-5-8-17(22-2)9-6-15/h4-12H,13H2,1-3H3,(H,20,21)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0146 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.37941	SlogP: 3.60822	Reactive groups: 0

Topological Properties
Globularity: 0.0319942	Sterimol/B1: 2.01788	Sterimol/B2: 3.57559	Sterimol/B3: 3.83303
Sterimol/B4: 8.55141	Sterimol/L: 18.6565

Surface and Volume Properties
Accessible surface: 620.636	Positive charged surface: 421.511	Negative charged surface: 199.125	Volume: 316.75
Hydrophobic surface: 550.593	Hydrophilic surface: 70.043

Pharmacophoric Properties
Hydrogen bond donors: 1	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.