MMsINC Database Search


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MMsINC code: MMs03295392

Type: Neutral
Formula: C₁₆H₁₃NO

SMILES:

Oc1c-2c(CCc3c-2[nH]c2c3cccc2)ccc1

InChI:

InChI=1/C16H13NO/c18-14-7-3-4-10-8-9-12-11-5-1-2-6-13(11)17-16(12)15(10)14/h1-7,17-18H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8164 kcal/mol

Physical Properties
Molecular Weight: 235.286 g/mol	logS: -4.24036	SlogP: 3.63904	Reactive groups: 0

Topological Properties
Globularity: 0.0222338	Sterimol/B1: 2.87912	Sterimol/B2: 2.97285	Sterimol/B3: 3.87529
Sterimol/B4: 5.11195	Sterimol/L: 13.7796

Surface and Volume Properties
Accessible surface: 440.479	Positive charged surface: 264.867	Negative charged surface: 169.768	Volume: 232.625
Hydrophobic surface: 382.746	Hydrophilic surface: 57.733

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.