MMsINC Database Search


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

MMsINC code: MMs01483650

Type: Neutral
Formula: C₁₇H₁₄ClNO₄

SMILES:

Clc1ccc(cc1)C(OCC(=O)Nc1ccccc1C(=O)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3862 kcal/mol

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

Topological Properties
Globularity: 0.0240047	Sterimol/B1: 2.44452	Sterimol/B2: 2.56507	Sterimol/B3: 4.04579
Sterimol/B4: 7.13847	Sterimol/L: 18.2161

Surface and Volume Properties
Accessible surface: 575.097	Positive charged surface: 290.926	Negative charged surface: 284.171	Volume: 295.75
Hydrophobic surface: 470.936	Hydrophilic surface: 104.161

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.