MMsINC Database Search


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

MMsINC code: MMs03780593

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₂

SMILES:

Clc1[nH]c2c(cc(O)c(c2)C)c1\C=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C18H13ClN2O2/c1-9-6-15-11(8-16(9)22)12(17(19)20-15)7-13-10-4-2-3-5-14(10)21-18(13)23/h2-8,20,22H,1H3,(H,21,23)/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5617 kcal/mol

Physical Properties
Molecular Weight: 324.767 g/mol	logS: -5.12665	SlogP: 4.32802	Reactive groups: 0

Topological Properties
Globularity: 0.186359	Sterimol/B1: 3.4483	Sterimol/B2: 3.57547	Sterimol/B3: 4.27111
Sterimol/B4: 7.69578	Sterimol/L: 13.0957

Surface and Volume Properties
Accessible surface: 522.115	Positive charged surface: 269.253	Negative charged surface: 249.74	Volume: 291.25
Hydrophobic surface: 378.297	Hydrophilic surface: 143.818

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.