MMsINC Database Search


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MMsINC code: MMs02707786

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C)c1cccc(OC)c1\C=C\C(=O)NCCc1ccccc1

InChI:

InChI=1/C19H21NO3/c1-22-17-9-6-10-18(23-2)16(17)11-12-19(21)20-14-13-15-7-4-3-5-8-15/h3-12H,13-14H2,1-2H3,(H,20,21)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2606 kcal/mol

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

Topological Properties
Globularity: 0.0269327	Sterimol/B1: 2.48253	Sterimol/B2: 2.94922	Sterimol/B3: 3.4892
Sterimol/B4: 9.10787	Sterimol/L: 18.7145

Surface and Volume Properties
Accessible surface: 619.063	Positive charged surface: 430.766	Negative charged surface: 188.297	Volume: 317.625
Hydrophobic surface: 561.27	Hydrophilic surface: 57.793

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.