MMsINC Database Search


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

MMsINC code: MMs00849290

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1ccccc1OCC(O)CNC(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C17H16ClNO5/c18-14-7-3-4-8-15(14)24-10-11(20)9-19-16(21)12-5-1-2-6-13(12)17(22)23/h1-8,11,20H,9-10H2,(H,19,21)(H,22,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.609 kcal/mol

Physical Properties
Molecular Weight: 349.77 g/mol	logS: -3.87688	SlogP: 2.2079	Reactive groups: 0

Topological Properties
Globularity: 0.0327758	Sterimol/B1: 2.52201	Sterimol/B2: 2.96655	Sterimol/B3: 4.34865
Sterimol/B4: 7.15879	Sterimol/L: 18.6046

Surface and Volume Properties
Accessible surface: 594.576	Positive charged surface: 326.328	Negative charged surface: 268.249	Volume: 306.375
Hydrophobic surface: 435.55	Hydrophilic surface: 159.026

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00849291
CHEMDIV-ZINC00303273