MMsINC Database Search


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MMsINC code: MMs02657827

Type: Neutral
Formula: C₁₆H₁₁NO₂

SMILES:

O=C(c1cc2c([nH]cc2C=O)cc1)c1ccccc1

InChI:

InChI=1/C16H11NO2/c18-10-13-9-17-15-7-6-12(8-14(13)15)16(19)11-4-2-1-3-5-11/h1-10,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.922 kcal/mol

Physical Properties
Molecular Weight: 249.269 g/mol	logS: -3.7537	SlogP: 3.2114	Reactive groups: 1

Topological Properties
Globularity: 0.0310745	Sterimol/B1: 2.75573	Sterimol/B2: 2.80779	Sterimol/B3: 4.18639
Sterimol/B4: 6.23786	Sterimol/L: 13.1837

Surface and Volume Properties
Accessible surface: 455.888	Positive charged surface: 229.736	Negative charged surface: 219.826	Volume: 236.75
Hydrophobic surface: 309.77	Hydrophilic surface: 146.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.