MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00263289

Type: Neutral
Formula: C₂₃H₁₆ClNO₃

SMILES:

Clc1ccc(OC(=O)c2cc(nc3c2cccc3)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C23H16ClNO3/c1-27-17-10-6-15(7-11-17)22-14-20(19-4-2-3-5-21(19)25-22)23(26)28-18-12-8-16(24)9-13-18/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.228 kcal/mol

Physical Properties
Molecular Weight: 389.838 g/mol	logS: -7.26733	SlogP: 5.783	Reactive groups: 0

Topological Properties
Globularity: 0.0329806	Sterimol/B1: 2.68931	Sterimol/B2: 3.54514	Sterimol/B3: 3.57516
Sterimol/B4: 10.8671	Sterimol/L: 18.3107

Surface and Volume Properties
Accessible surface: 668.326	Positive charged surface: 344.596	Negative charged surface: 311.227	Volume: 357.875
Hydrophobic surface: 614.555	Hydrophilic surface: 53.771

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.