MMsINC Database Search


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

MMsINC code: MMs03454870

Type: Ionized
Formula: C₁₆H₁₃ClNO₄-

SMILES:

Clc1ccc(OCC(=O)Nc2c(cccc2C)C(=O)[O-])cc1

InChI:

InChI=1/C16H14ClNO4/c1-10-3-2-4-13(16(20)21)15(10)18-14(19)9-22-12-7-5-11(17)6-8-12/h2-8H,9H2,1H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0414 kcal/mol

Physical Properties
Molecular Weight: 318.736 g/mol	logS: -4.5563	SlogP: 2.02942	Reactive groups: 0

Topological Properties
Globularity: 0.00732393	Sterimol/B1: 2.20575	Sterimol/B2: 2.26309	Sterimol/B3: 2.60973
Sterimol/B4: 8.03275	Sterimol/L: 17.9375

Surface and Volume Properties
Accessible surface: 549.091	Positive charged surface: 258.209	Negative charged surface: 290.882	Volume: 283.75
Hydrophobic surface: 437.241	Hydrophilic surface: 111.85

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:

MMs03454869
PUBCHEM-ZINC05943031