MMsINC Database Search


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MMsINC code: MMs03479978

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C)c1cc(ccc1OC)\C=C/C(=O)NCCc1ccccc1

InChI:

InChI=1/C19H21NO3/c1-22-17-10-8-16(14-18(17)23-2)9-11-19(21)20-13-12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,20,21)/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.867 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.96696	SlogP: 3.07587	Reactive groups: 0

Topological Properties
Globularity: 0.0856244	Sterimol/B1: 2.43137	Sterimol/B2: 2.86468	Sterimol/B3: 4.82668
Sterimol/B4: 8.93574	Sterimol/L: 16.891

Surface and Volume Properties
Accessible surface: 608.425	Positive charged surface: 430.531	Negative charged surface: 177.894	Volume: 315
Hydrophobic surface: 558.354	Hydrophilic surface: 50.071

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.