MMsINC Database Search


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MMsINC code: MMs00021950

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2C=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3775 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -3.49917	SlogP: 3.8258	Reactive groups: 1

Topological Properties
Globularity: 0.0532217	Sterimol/B1: 3.61716	Sterimol/B2: 3.61863	Sterimol/B3: 3.89327
Sterimol/B4: 5.31599	Sterimol/L: 15.8203

Surface and Volume Properties
Accessible surface: 490.436	Positive charged surface: 266.135	Negative charged surface: 218.62	Volume: 246.375
Hydrophobic surface: 370.431	Hydrophilic surface: 120.005

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.