MMsINC Database Search


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MMsINC code: MMs00060623

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

O=C(C)c1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C16H13NO/c1-11(18)15-13-9-5-6-10-14(13)17-16(15)12-7-3-2-4-8-12/h2-10,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.826 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -4.38223	SlogP: 4.0375	Reactive groups: 0

Topological Properties
Globularity: 0.0790873	Sterimol/B1: 2.14264	Sterimol/B2: 2.24105	Sterimol/B3: 4.27571
Sterimol/B4: 7.13665	Sterimol/L: 13.8069

Surface and Volume Properties
Accessible surface: 454.714	Positive charged surface: 240.577	Negative charged surface: 208.829	Volume: 237.125
Hydrophobic surface: 404.285	Hydrophilic surface: 50.429

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