MMsINC Database Search


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

MMsINC code: MMs00781534

Type: Ionized
Formula: C₁₅H₁₀ClO₄-

SMILES:

Clc1cc(ccc1OCc1ccc(cc1)C(=O)[O-])C=O

InChI:

InChI=1/C15H11ClO4/c16-13-7-11(8-17)3-6-14(13)20-9-10-1-4-12(5-2-10)15(18)19/h1-8H,9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2563 kcal/mol

Physical Properties
Molecular Weight: 289.694 g/mol	logS: -4.17341	SlogP: 2.3614	Reactive groups: 1

Topological Properties
Globularity: 0.0600786	Sterimol/B1: 2.43708	Sterimol/B2: 3.2103	Sterimol/B3: 4.84878
Sterimol/B4: 5.283	Sterimol/L: 16.9046

Surface and Volume Properties
Accessible surface: 508.624	Positive charged surface: 227.083	Negative charged surface: 281.541	Volume: 256.5
Hydrophobic surface: 351.436	Hydrophilic surface: 157.188

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00781533
CHEMBRIDGE-ZINC04739220