MMsINC Database Search


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MMsINC code: MMs00606952

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

Oc1ccc(N2C(=O)C(CC2=O)Cc2ccccc2)cc1

InChI:

InChI=1/C17H15NO3/c19-15-8-6-14(7-9-15)18-16(20)11-13(17(18)21)10-12-4-2-1-3-5-12/h1-9,13,19H,10-11H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8215 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.12295	SlogP: 2.51437	Reactive groups: 0

Topological Properties
Globularity: 0.0935491	Sterimol/B1: 2.51931	Sterimol/B2: 3.57168	Sterimol/B3: 3.62853
Sterimol/B4: 7.27957	Sterimol/L: 14.904

Surface and Volume Properties
Accessible surface: 505.473	Positive charged surface: 289.966	Negative charged surface: 215.507	Volume: 268.125
Hydrophobic surface: 399.381	Hydrophilic surface: 106.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.