MMsINC Database Search


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MMsINC code: MMs00588261

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

Oc1ccc(NC(=O)c2cc3c(cc2)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.609 kcal/mol

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

Topological Properties
Globularity: 0.00982627	Sterimol/B1: 2.61638	Sterimol/B2: 2.64909	Sterimol/B3: 4.11747
Sterimol/B4: 4.21397	Sterimol/L: 17.0928

Surface and Volume Properties
Accessible surface: 502.769	Positive charged surface: 264.901	Negative charged surface: 226.797	Volume: 256.375
Hydrophobic surface: 415.111	Hydrophilic surface: 87.658

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.