MMsINC Database Search


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

MMsINC code: MMs03039074

Type: Ionized
Formula: C₁₁H₁₃ClNO₃-

SMILES:

Clc1cc(C(N)C(=O)[O-])c(OCC)c(c1)C

InChI:

InChI=1/C11H14ClNO3/c1-3-16-10-6(2)4-7(12)5-8(10)9(13)11(14)15/h4-5,9H,3,13H2,1-2H3,(H,14,15)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6238 kcal/mol

Physical Properties
Molecular Weight: 242.682 g/mol	logS: -2.57844	SlogP: 0.89232	Reactive groups: 0

Topological Properties
Globularity: 0.143147	Sterimol/B1: 2.1239	Sterimol/B2: 2.99305	Sterimol/B3: 4.13914
Sterimol/B4: 8.77731	Sterimol/L: 10.4996

Surface and Volume Properties
Accessible surface: 439.857	Positive charged surface: 220.536	Negative charged surface: 219.321	Volume: 219.75
Hydrophobic surface: 287.258	Hydrophilic surface: 152.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03039073
PUBCHEM-ZINC03676941