MMsINC Database Search


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

MMsINC code: MMs00695305

Type: Ionized
Formula: C₁₄H₁₀ClO₃-

SMILES:

Clc1cc(ccc1OCc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C14H11ClO3/c15-12-8-11(14(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2906 kcal/mol

Physical Properties
Molecular Weight: 261.684 g/mol	logS: -4.1673	SlogP: 2.5489	Reactive groups: 0

Topological Properties
Globularity: 0.0689308	Sterimol/B1: 3.62859	Sterimol/B2: 3.66113	Sterimol/B3: 3.92865
Sterimol/B4: 4.56933	Sterimol/L: 15.5774

Surface and Volume Properties
Accessible surface: 474.244	Positive charged surface: 207.095	Negative charged surface: 267.149	Volume: 236.875
Hydrophobic surface: 382.339	Hydrophilic surface: 91.905

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00695304
CHEMBRIDGE-ZINC01745669