MMsINC Database Search


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MMsINC code: MMs01766155

Type: Neutral
Formula: C₂₃H₁₇NO₃

SMILES:

O=C1Nc2c(cccc2)C(=C1)C(OC(c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C23H17NO3/c25-21-15-19(18-13-7-8-14-20(18)24-21)23(26)27-22(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15,22H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8752 kcal/mol

Physical Properties
Molecular Weight: 355.393 g/mol	logS: -6.16875	SlogP: 4.4504	Reactive groups: 0

Topological Properties
Globularity: 0.225543	Sterimol/B1: 2.43512	Sterimol/B2: 3.3847	Sterimol/B3: 5.49779
Sterimol/B4: 8.63037	Sterimol/L: 13.4265

Surface and Volume Properties
Accessible surface: 593.435	Positive charged surface: 301.076	Negative charged surface: 292.359	Volume: 343.875
Hydrophobic surface: 487.811	Hydrophilic surface: 105.624

Pharmacophoric Properties
Hydrogen bond donors: 1	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.