MMsINC Database Search


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MMsINC code: MMs00626490

Type: Ionized
Formula: C₁₆H₁₄ClO₄-

SMILES:

Clc1cc(cc(OCC)c1OCc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H15ClO4/c1-2-20-14-9-12(16(18)19)8-13(17)15(14)21-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0149 kcal/mol

Physical Properties
Molecular Weight: 305.737 g/mol	logS: -4.54489	SlogP: 2.9476	Reactive groups: 0

Topological Properties
Globularity: 0.0241087	Sterimol/B1: 2.33458	Sterimol/B2: 2.76749	Sterimol/B3: 2.8949
Sterimol/B4: 9.32103	Sterimol/L: 15.541

Surface and Volume Properties
Accessible surface: 530.564	Positive charged surface: 263.702	Negative charged surface: 266.862	Volume: 279.75
Hydrophobic surface: 408.82	Hydrophilic surface: 121.744

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:

MMs00626489
CHEMBRIDGE-ZINC00470084