MMsINC Database Search


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MMsINC code: MMs00493851

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

Oc1c2c(ccc1C(=O)Nc1ccccc1)cccc2

InChI:

InChI=1/C17H13NO2/c19-16-14-9-5-4-6-12(14)10-11-15(16)17(20)18-13-7-2-1-3-8-13/h1-11,19H,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.613 kcal/mol

Physical Properties
Molecular Weight: 263.296 g/mol	logS: -4.8708	SlogP: 3.7977	Reactive groups: 0

Topological Properties
Globularity: 0.0109149	Sterimol/B1: 2.49739	Sterimol/B2: 2.73172	Sterimol/B3: 3.65044
Sterimol/B4: 4.67975	Sterimol/L: 16.4517

Surface and Volume Properties
Accessible surface: 485.407	Positive charged surface: 262.623	Negative charged surface: 214.133	Volume: 255.125
Hydrophobic surface: 416.731	Hydrophilic surface: 68.676

Pharmacophoric Properties
Hydrogen bond donors: 2	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.