MMsINC Database Search


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

MMsINC code: MMs03521866

Type: Ionized
Formula: C₁₈H₁₃ClNO₄-

SMILES:

Clc1ccc(cc1)C(=O)n1c2c(cc(O)cc2)c(CC(=O)[O-])c1C

InChI:

InChI=1/C18H14ClNO4/c1-10-14(9-17(22)23)15-8-13(21)6-7-16(15)20(10)18(24)11-2-4-12(19)5-3-11/h2-8,21H,9H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4579 kcal/mol

Physical Properties
Molecular Weight: 342.758 g/mol	logS: -4.70105	SlogP: 2.28959	Reactive groups: 0

Topological Properties
Globularity: 0.0853462	Sterimol/B1: 2.99217	Sterimol/B2: 3.56818	Sterimol/B3: 4.47989
Sterimol/B4: 7.05957	Sterimol/L: 15.8651

Surface and Volume Properties
Accessible surface: 535.21	Positive charged surface: 230.803	Negative charged surface: 300.726	Volume: 301
Hydrophobic surface: 381.577	Hydrophilic surface: 153.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs03521865
PUBCHEM-ZINC06068955