MMsINC Database Search


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

MMsINC code: MMs03881117

Type: Neutral
Formula: C₁₀H₁₁Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1C(=O)NC(CO)CO

InChI:

InChI=1/C10H11Cl2NO3/c11-6-1-2-8(9(12)3-6)10(16)13-7(4-14)5-15/h1-3,7,14-15H,4-5H2,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4062 kcal/mol

Physical Properties
Molecular Weight: 264.108 g/mol	logS: -2.59451	SlogP: 1.0764	Reactive groups: 0

Topological Properties
Globularity: 0.0913441	Sterimol/B1: 2.53028	Sterimol/B2: 3.63719	Sterimol/B3: 3.66663
Sterimol/B4: 6.42295	Sterimol/L: 13.395

Surface and Volume Properties
Accessible surface: 450.232	Positive charged surface: 244.435	Negative charged surface: 205.797	Volume: 220.125
Hydrophobic surface: 344.666	Hydrophilic surface: 105.566

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: no related molecules available.