MMsINC Database Search


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MMsINC code: MMs00767787

Type: Neutral
Formula: C₂₀H₁₃NO₃

SMILES:

O=C1N(C)C(=O)c2c3c1ccc(c3ccc2)C(=O)c1ccccc1

InChI:

InChI=1/C20H13NO3/c1-21-19(23)15-9-5-8-13-14(10-11-16(17(13)15)20(21)24)18(22)12-6-3-2-4-7-12/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0681 kcal/mol

Physical Properties
Molecular Weight: 315.328 g/mol	logS: -5.88542	SlogP: 3.2966	Reactive groups: 0

Topological Properties
Globularity: 0.0992286	Sterimol/B1: 3.73014	Sterimol/B2: 4.54502	Sterimol/B3: 4.9069
Sterimol/B4: 5.27703	Sterimol/L: 15.4961

Surface and Volume Properties
Accessible surface: 523.096	Positive charged surface: 286.696	Negative charged surface: 228.895	Volume: 293.875
Hydrophobic surface: 422.73	Hydrophilic surface: 100.366

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.