MMsINC Database Search


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MMsINC code: MMs02901434

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C)c1cc(ccc1OC)CNC(=O)\C=C\c1ccccc1

InChI:

InChI=1/C18H19NO3/c1-21-16-10-8-15(12-17(16)22-2)13-19-18(20)11-9-14-6-4-3-5-7-14/h3-12H,13H2,1-2H3,(H,19,20)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4949 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.90549	SlogP: 3.2998	Reactive groups: 0

Topological Properties
Globularity: 0.0851703	Sterimol/B1: 2.23829	Sterimol/B2: 3.67028	Sterimol/B3: 4.75477
Sterimol/B4: 7.10009	Sterimol/L: 18.4915

Surface and Volume Properties
Accessible surface: 594.965	Positive charged surface: 395.651	Negative charged surface: 199.314	Volume: 301.75
Hydrophobic surface: 520.704	Hydrophilic surface: 74.261

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.