MMsINC Database Search


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MMsINC code: MMs00767175

Type: Neutral
Formula: C₂₀H₁₅NO₃

SMILES:

O=C1N(CC(O)c2ccccc2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C20H15NO3/c22-17(13-6-2-1-3-7-13)12-21-19(23)15-10-4-8-14-9-5-11-16(18(14)15)20(21)24/h1-11,17,22H,12H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4715 kcal/mol

Physical Properties
Molecular Weight: 317.344 g/mol	logS: -5.37797	SlogP: 3.2649	Reactive groups: 0

Topological Properties
Globularity: 0.0193384	Sterimol/B1: 2.77387	Sterimol/B2: 3.1471	Sterimol/B3: 4.70293
Sterimol/B4: 5.01541	Sterimol/L: 16.376

Surface and Volume Properties
Accessible surface: 534.115	Positive charged surface: 277.236	Negative charged surface: 246.065	Volume: 298
Hydrophobic surface: 452.514	Hydrophilic surface: 81.601

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.