MMsINC Database Search


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MMsINC code: MMs00616461

Type: Neutral
Formula: C₁₇H₁₃NO

SMILES:

O=Cc1cc([nH]c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C17H13NO/c19-12-15-11-16(13-7-3-1-4-8-13)18-17(15)14-9-5-2-6-10-14/h1-12,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.194 kcal/mol

Physical Properties
Molecular Weight: 247.297 g/mol	logS: -4.62457	SlogP: 4.1612	Reactive groups: 1

Topological Properties
Globularity: 0.0254641	Sterimol/B1: 2.7268	Sterimol/B2: 2.97678	Sterimol/B3: 3.46044
Sterimol/B4: 6.50143	Sterimol/L: 15.283

Surface and Volume Properties
Accessible surface: 482.708	Positive charged surface: 244.692	Negative charged surface: 238.017	Volume: 251.375
Hydrophobic surface: 402.454	Hydrophilic surface: 80.254

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.