MMsINC Database Search


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MMsINC code: MMs00092063

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O1C(Cc2c(cccc2)C1=O)C(=O)Nc1ccccc1C

InChI:

InChI=1/C17H15NO3/c1-11-6-2-5-9-14(11)18-16(19)15-10-12-7-3-4-8-13(12)17(20)21-15/h2-9,15H,10H2,1H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3673 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -4.10738	SlogP: 2.71519	Reactive groups: 0

Topological Properties
Globularity: 0.0687945	Sterimol/B1: 2.28945	Sterimol/B2: 2.68137	Sterimol/B3: 4.3323
Sterimol/B4: 6.12531	Sterimol/L: 16.2245

Surface and Volume Properties
Accessible surface: 514.59	Positive charged surface: 284.884	Negative charged surface: 229.706	Volume: 269.625
Hydrophobic surface: 424.945	Hydrophilic surface: 89.645

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.