MMsINC Database Search


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MMsINC code: MMs00049877

Type: Neutral
Formula: C₁₆H₁₁NO₃

SMILES:

Oc1ccc(NC2=CC(=O)C(=O)c3c2cccc3)cc1

InChI:

InChI=1/C16H11NO3/c18-11-7-5-10(6-8-11)17-14-9-15(19)16(20)13-4-2-1-3-12(13)14/h1-9,17-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4038 kcal/mol

Physical Properties
Molecular Weight: 265.268 g/mol	logS: -3.94376	SlogP: 2.6106	Reactive groups: 1

Topological Properties
Globularity: 0.143579	Sterimol/B1: 2.59483	Sterimol/B2: 2.69242	Sterimol/B3: 4.64447
Sterimol/B4: 7.49409	Sterimol/L: 12.8571

Surface and Volume Properties
Accessible surface: 458.927	Positive charged surface: 247.723	Negative charged surface: 211.204	Volume: 242.75
Hydrophobic surface: 299.981	Hydrophilic surface: 158.946

Pharmacophoric Properties
Hydrogen bond donors: 2	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.