MMsINC Database Search


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MMsINC code: MMs00004223

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

Oc1cc2c(cc1C(=O)Nc1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8842 kcal/mol

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

Topological Properties
Globularity: 0.0111418	Sterimol/B1: 2.52668	Sterimol/B2: 2.66534	Sterimol/B3: 3.94279
Sterimol/B4: 5.11723	Sterimol/L: 16.2949

Surface and Volume Properties
Accessible surface: 488.521	Positive charged surface: 266.666	Negative charged surface: 214.044	Volume: 256.125
Hydrophobic surface: 413.465	Hydrophilic surface: 75.056

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.