MMsINC Database Search


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MMsINC code: MMs02875296

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(CCC)c1ccc(cc1)-c1ccccc1CON=C=O

InChI:

InChI=1/C17H17NO3/c1-2-11-20-16-9-7-14(8-10-16)17-6-4-3-5-15(17)12-21-18-13-19/h3-10H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2116 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.39775	SlogP: 4.1762	Reactive groups: 1

Topological Properties
Globularity: 0.0409544	Sterimol/B1: 2.54959	Sterimol/B2: 3.90402	Sterimol/B3: 5.6797
Sterimol/B4: 6.50505	Sterimol/L: 16.4085

Surface and Volume Properties
Accessible surface: 559.436	Positive charged surface: 342.318	Negative charged surface: 213.224	Volume: 282.375
Hydrophobic surface: 411.54	Hydrophilic surface: 147.896

Pharmacophoric Properties
Hydrogen bond donors: 0	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.