MMsINC Database Search


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MMsINC code: MMs00698490

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)\C=C\c2ccccc2)cc1)CCC

InChI:

InChI=1/C19H19NO3/c1-2-14-23-19(22)16-9-11-17(12-10-16)20-18(21)13-8-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3,(H,20,21)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5324 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.7714	SlogP: 3.9053	Reactive groups: 0

Topological Properties
Globularity: 0.00911158	Sterimol/B1: 2.55284	Sterimol/B2: 3.12864	Sterimol/B3: 3.59167
Sterimol/B4: 4.02027	Sterimol/L: 22.2364

Surface and Volume Properties
Accessible surface: 611.538	Positive charged surface: 361.61	Negative charged surface: 249.928	Volume: 311.25
Hydrophobic surface: 505.627	Hydrophilic surface: 105.911

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.