MMsINC Database Search


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

MMsINC code: MMs02833199

Type: Neutral
Formula: C₁₉H₁₈ClNO₃

SMILES:

Clc1ccccc1\C=C\C(=O)Nc1ccc(cc1)C(OC(C)C)=O

InChI:

InChI=1/C19H18ClNO3/c1-13(2)24-19(23)15-7-10-16(11-8-15)21-18(22)12-9-14-5-3-4-6-17(14)20/h3-13H,1-2H3,(H,21,22)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7385 kcal/mol

Physical Properties
Molecular Weight: 343.81 g/mol	logS: -5.63113	SlogP: 4.5571	Reactive groups: 0

Topological Properties
Globularity: 0.0143261	Sterimol/B1: 2.77789	Sterimol/B2: 2.78348	Sterimol/B3: 3.716
Sterimol/B4: 6.08123	Sterimol/L: 21.1407

Surface and Volume Properties
Accessible surface: 628.762	Positive charged surface: 326.222	Negative charged surface: 302.539	Volume: 327.125
Hydrophobic surface: 508.153	Hydrophilic surface: 120.609

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.