MMsINC Database Search


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MMsINC code: MMs00591950

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

O(C(=O)c1cccnc1)c1ccc(cc1C(=O)C)C

InChI:

InChI=1/C15H13NO3/c1-10-5-6-14(13(8-10)11(2)17)19-15(18)12-4-3-7-16-9-12/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8902 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -3.02699	SlogP: 2.81182	Reactive groups: 0

Topological Properties
Globularity: 0.0663683	Sterimol/B1: 3.31852	Sterimol/B2: 3.51183	Sterimol/B3: 3.87726
Sterimol/B4: 6.10536	Sterimol/L: 14.9926

Surface and Volume Properties
Accessible surface: 482.215	Positive charged surface: 297.093	Negative charged surface: 185.121	Volume: 245.625
Hydrophobic surface: 414.618	Hydrophilic surface: 67.597

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.