MMsINC Database Search


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MMsINC code: MMs00455460

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O(Cc1ccccc1)C1=CC(=O)Nc2c1cccc2

InChI:

InChI=1/C16H13NO2/c18-16-10-15(13-8-4-5-9-14(13)17-16)19-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1585 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.0695	SlogP: 3.4628	Reactive groups: 0

Topological Properties
Globularity: 0.0658498	Sterimol/B1: 3.61699	Sterimol/B2: 3.621	Sterimol/B3: 4.2443
Sterimol/B4: 6.21751	Sterimol/L: 14.5667

Surface and Volume Properties
Accessible surface: 483.517	Positive charged surface: 267.135	Negative charged surface: 216.381	Volume: 243
Hydrophobic surface: 405.148	Hydrophilic surface: 78.369

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.