MMsINC Database Search


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MMsINC code: MMs01221953

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)NCc1ccccc1

InChI:

InChI=1/C17H17NO2/c1-20-16-10-7-14(8-11-16)9-12-17(19)18-13-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,18,19)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6171 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.85511	SlogP: 3.2912	Reactive groups: 0

Topological Properties
Globularity: 0.033913	Sterimol/B1: 1.969	Sterimol/B2: 3.61704	Sterimol/B3: 3.61828
Sterimol/B4: 6.59338	Sterimol/L: 17.7449

Surface and Volume Properties
Accessible surface: 551.116	Positive charged surface: 337.671	Negative charged surface: 213.445	Volume: 274.625
Hydrophobic surface: 484.585	Hydrophilic surface: 66.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.