MMsINC Database Search


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MMsINC code: MMs00477770

Type: Neutral
Formula: C₂₂H₁₅NO₃

SMILES:

OC1(Cc2ccccc2)C(=O)c2c3n(c4c(c3ccc2)cccc4)C1=O

InChI:

InChI=1/C22H15NO3/c24-20-17-11-6-10-16-15-9-4-5-12-18(15)23(19(16)17)21(25)22(20,26)13-14-7-2-1-3-8-14/h1-12,26H,13H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.034 kcal/mol

Physical Properties
Molecular Weight: 341.366 g/mol	logS: -5.88336	SlogP: 3.60477	Reactive groups: 0

Topological Properties
Globularity: 0.0609037	Sterimol/B1: 2.36362	Sterimol/B2: 4.41325	Sterimol/B3: 4.8097
Sterimol/B4: 5.63941	Sterimol/L: 16.0086

Surface and Volume Properties
Accessible surface: 541.162	Positive charged surface: 269.783	Negative charged surface: 259.925	Volume: 318.375
Hydrophobic surface: 460.751	Hydrophilic surface: 80.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.