MMsINC Database Search


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MMsINC code: MMs02641277

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

Oc1cc(ccc1)C(=O)Nc1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8459 kcal/mol

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

Topological Properties
Globularity: 0.0178227	Sterimol/B1: 2.66026	Sterimol/B2: 2.96756	Sterimol/B3: 4.02735
Sterimol/B4: 4.22122	Sterimol/L: 16.3852

Surface and Volume Properties
Accessible surface: 497.228	Positive charged surface: 261.303	Negative charged surface: 224.854	Volume: 255.875
Hydrophobic surface: 410.144	Hydrophilic surface: 87.084

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.