MMsINC Database Search


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MMsINC code: MMs00454279

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O(C(=O)c1ccccc1)C=1c2c(NC(=O)C=1CC)cccc2

InChI:

InChI=1/C18H15NO3/c1-2-13-16(22-18(21)12-8-4-3-5-9-12)14-10-6-7-11-15(14)19-17(13)20/h3-11H,2H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4061 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -4.89745	SlogP: 3.6168	Reactive groups: 0

Topological Properties
Globularity: 0.0809912	Sterimol/B1: 2.39178	Sterimol/B2: 2.51665	Sterimol/B3: 4.06943
Sterimol/B4: 9.18733	Sterimol/L: 14.3939

Surface and Volume Properties
Accessible surface: 516.004	Positive charged surface: 288.524	Negative charged surface: 227.48	Volume: 281.375
Hydrophobic surface: 411.138	Hydrophilic surface: 104.866

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.