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MMsINC code: MMs00939366

Type: Neutral
Formula: C₁₆H₁₁NO₂

SMILES:

OC(=O)c1cc(cc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C16H11NO2/c18-16(19)15-10-13(11-5-7-17-8-6-11)9-12-3-1-2-4-14(12)15/h1-10H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6461 kcal/mol

Physical Properties
Molecular Weight: 249.269 g/mol	logS: -4.4004	SlogP: 3.6	Reactive groups: 0

Topological Properties
Globularity: 0.000122418	Sterimol/B1: 2.09724	Sterimol/B2: 2.11654	Sterimol/B3: 2.58574
Sterimol/B4: 8.10649	Sterimol/L: 13.5758

Surface and Volume Properties
Accessible surface: 457.185	Positive charged surface: 252.764	Negative charged surface: 182.279	Volume: 239.75
Hydrophobic surface: 353.782	Hydrophilic surface: 103.403

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

MMs00939367
CHEMDIV-ZINC04638807