MMsINC Database Search


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

MMsINC code: MMs01410153

Type: Neutral
Formula: C₁₈H₁₆ClNO₄

SMILES:

Clc1cc(ccc1)C(OC(C(=O)Nc1ccc(cc1)C(=O)C)C)=O

InChI:

InChI=1/C18H16ClNO4/c1-11(21)13-6-8-16(9-7-13)20-17(22)12(2)24-18(23)14-4-3-5-15(19)10-14/h3-10,12H,1-2H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8141 kcal/mol

Physical Properties
Molecular Weight: 345.782 g/mol	logS: -5.13681	SlogP: 3.7266	Reactive groups: 0

Topological Properties
Globularity: 0.0378483	Sterimol/B1: 2.24477	Sterimol/B2: 2.25687	Sterimol/B3: 4.79881
Sterimol/B4: 8.20521	Sterimol/L: 18.4093

Surface and Volume Properties
Accessible surface: 607.43	Positive charged surface: 300.084	Negative charged surface: 307.346	Volume: 314.25
Hydrophobic surface: 476.741	Hydrophilic surface: 130.689

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.