MMsINC Database Search


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

MMsINC code: MMs00940929

Type: Neutral
Formula: C₁₈H₁₂ClNO₄

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(C(O)=O)c1CC(O)=O

InChI:

InChI=1/C18H12ClNO4/c19-11-7-5-10(6-8-11)17-13(9-15(21)22)16(18(23)24)12-3-1-2-4-14(12)20-17/h1-8H,9H2,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4487 kcal/mol

Physical Properties
Molecular Weight: 341.75 g/mol	logS: -5.10316	SlogP: 3.88047	Reactive groups: 0

Topological Properties
Globularity: 0.0793926	Sterimol/B1: 3.16634	Sterimol/B2: 3.87388	Sterimol/B3: 3.92554
Sterimol/B4: 6.43665	Sterimol/L: 15.3897

Surface and Volume Properties
Accessible surface: 538.87	Positive charged surface: 246.201	Negative charged surface: 284.884	Volume: 292.5
Hydrophobic surface: 370.467	Hydrophilic surface: 168.403

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

MMs00940930
CHEMDIV-ZINC04670151