MMsINC Database Search


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

MMsINC code: MMs01231278

Type: Neutral
Formula: C₁₇H₁₄ClNO₄

SMILES:

Clc1ccccc1C(=O)COC(=O)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C17H14ClNO4/c1-11(20)19-13-6-4-5-12(9-13)17(22)23-10-16(21)14-7-2-3-8-15(14)18/h2-9H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7164 kcal/mol

Physical Properties
Molecular Weight: 331.755 g/mol	logS: -4.8096	SlogP: 3.3381	Reactive groups: 0

Topological Properties
Globularity: 0.0060268	Sterimol/B1: 2.44422	Sterimol/B2: 2.57918	Sterimol/B3: 2.6151
Sterimol/B4: 7.30959	Sterimol/L: 18.5925

Surface and Volume Properties
Accessible surface: 580.527	Positive charged surface: 300.662	Negative charged surface: 279.865	Volume: 293.5
Hydrophobic surface: 462.106	Hydrophilic surface: 118.421

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.