MMsINC Database Search


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MMsINC code: MMs00621514

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

Oc1c2c(cccc2)c(NC(=O)c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0152 kcal/mol

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

Topological Properties
Globularity: 0.0174616	Sterimol/B1: 2.57937	Sterimol/B2: 2.64653	Sterimol/B3: 4.54622
Sterimol/B4: 5.49944	Sterimol/L: 14.7262

Surface and Volume Properties
Accessible surface: 482.585	Positive charged surface: 253.363	Negative charged surface: 220.042	Volume: 255
Hydrophobic surface: 406.329	Hydrophilic surface: 76.256

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.