MMsINC Database Search


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

MMsINC code: MMs02548463

Type: Neutral
Formula: C₁₃H₁₆ClNO₄

SMILES:

Clc1c(cccc1NC(OC(C)(C)C)=O)CC(O)=O

InChI:

InChI=1/C13H16ClNO4/c1-13(2,3)19-12(18)15-9-6-4-5-8(11(9)14)7-10(16)17/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0873 kcal/mol

Physical Properties
Molecular Weight: 285.727 g/mol	logS: -3.41058	SlogP: 3.31407	Reactive groups: 0

Topological Properties
Globularity: 0.0723705	Sterimol/B1: 2.06812	Sterimol/B2: 3.11585	Sterimol/B3: 5.05135
Sterimol/B4: 5.51404	Sterimol/L: 15.0067

Surface and Volume Properties
Accessible surface: 505.036	Positive charged surface: 294.675	Negative charged surface: 210.362	Volume: 257.25
Hydrophobic surface: 323.878	Hydrophilic surface: 181.158

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02548464
OAKWOOD-ZINC04242166