MMsINC Database Search


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MMsINC code: MMs02197411

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

O(C(=O)c1nc(ccc1)C(=O)Nc1ccccc1)C

InChI:

InChI=1/C14H12N2O3/c1-19-14(18)12-9-5-8-11(16-12)13(17)15-10-6-3-2-4-7-10/h2-9H,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8212 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -2.7843	SlogP: 2.1205	Reactive groups: 0

Topological Properties
Globularity: 0.0226386	Sterimol/B1: 2.42047	Sterimol/B2: 2.48458	Sterimol/B3: 3.01765
Sterimol/B4: 8.3814	Sterimol/L: 14.5807

Surface and Volume Properties
Accessible surface: 496.865	Positive charged surface: 302.82	Negative charged surface: 194.044	Volume: 240
Hydrophobic surface: 389.573	Hydrophilic surface: 107.292

Pharmacophoric Properties
Hydrogen bond donors: 1	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.