MMsINC Database Search


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MMsINC code: MMs02801656

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O(C)c1cc2c([nH]c(-c3ccccc3)c2C=O)cc1

InChI:

InChI=1/C16H13NO2/c1-19-12-7-8-15-13(9-12)14(10-18)16(17-15)11-5-3-2-4-6-11/h2-10,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7287 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.12645	SlogP: 3.656	Reactive groups: 1

Topological Properties
Globularity: 0.0242585	Sterimol/B1: 2.66403	Sterimol/B2: 2.83036	Sterimol/B3: 4.32155
Sterimol/B4: 4.70637	Sterimol/L: 16.1499

Surface and Volume Properties
Accessible surface: 477.89	Positive charged surface: 285.18	Negative charged surface: 186.769	Volume: 245.375
Hydrophobic surface: 394.047	Hydrophilic surface: 83.843

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.