MMsINC Database Search


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MMsINC code: MMs00479955

Type: Neutral
Formula: C₂₀H₁₃NO₂

SMILES:

OC1(c2c3n(c4c(c3ccc2)cccc4)C1=O)c1ccccc1

InChI:

InChI=1/C20H13NO2/c22-19-20(23,13-7-2-1-3-8-13)16-11-6-10-15-14-9-4-5-12-17(14)21(19)18(15)16/h1-12,23H/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.214 kcal/mol

Physical Properties
Molecular Weight: 299.329 g/mol	logS: -5.49054	SlogP: 3.9957	Reactive groups: 0

Topological Properties
Globularity: 0.134626	Sterimol/B1: 2.907	Sterimol/B2: 4.01042	Sterimol/B3: 5.79317
Sterimol/B4: 6.35475	Sterimol/L: 14.4649

Surface and Volume Properties
Accessible surface: 507.438	Positive charged surface: 242.85	Negative charged surface: 253.802	Volume: 281.5
Hydrophobic surface: 440.13	Hydrophilic surface: 67.308

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.