MMsINC Database Search


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

MMsINC code: MMs01001178

Type: Neutral
Formula: C₁₇H₁₄ClNO₃

SMILES:

Clc1ccc(OCCn2cc(c3c2cccc3)C(O)=O)cc1

InChI:

InChI=1/C17H14ClNO3/c18-12-5-7-13(8-6-12)22-10-9-19-11-15(17(20)21)14-3-1-2-4-16(14)19/h1-8,11H,9-10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9249 kcal/mol

Physical Properties
Molecular Weight: 315.756 g/mol	logS: -4.1172	SlogP: 4.3383	Reactive groups: 0

Topological Properties
Globularity: 0.097421	Sterimol/B1: 2.99189	Sterimol/B2: 3.73351	Sterimol/B3: 4.27872
Sterimol/B4: 7.88583	Sterimol/L: 16.1087

Surface and Volume Properties
Accessible surface: 553.512	Positive charged surface: 274.218	Negative charged surface: 273.45	Volume: 289.375
Hydrophobic surface: 440.734	Hydrophilic surface: 112.778

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01001179
CHEMDIV-ZINC06721554