MMsINC Database Search


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MMsINC code: MMs01916137

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O1c2c(cccc2)C(=O)C(c2cc(ccc2)C)=C1N

InChI:

InChI=1/C16H13NO2/c1-10-5-4-6-11(9-10)14-15(18)12-7-2-3-8-13(12)19-16(14)17/h2-9H,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5873 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.77932	SlogP: 2.89762	Reactive groups: 1

Topological Properties
Globularity: 0.0817936	Sterimol/B1: 2.40478	Sterimol/B2: 3.62118	Sterimol/B3: 4.64693
Sterimol/B4: 4.72827	Sterimol/L: 14.5084

Surface and Volume Properties
Accessible surface: 473.766	Positive charged surface: 280.93	Negative charged surface: 192.837	Volume: 243.75
Hydrophobic surface: 391.16	Hydrophilic surface: 82.606

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.