MMsINC Database Search


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MMsINC code: MMs00797641

Type: Ionized
Formula: C₁₆H₁₄ClO₄-

SMILES:

Clc1cc(cc(OC)c1OCc1ccc(cc1)C)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6748 kcal/mol

Physical Properties
Molecular Weight: 305.737 g/mol	logS: -4.6916	SlogP: 2.86592	Reactive groups: 0

Topological Properties
Globularity: 0.0187552	Sterimol/B1: 2.46835	Sterimol/B2: 3.17002	Sterimol/B3: 5.0533
Sterimol/B4: 5.47505	Sterimol/L: 16.5307

Surface and Volume Properties
Accessible surface: 535.378	Positive charged surface: 287.623	Negative charged surface: 247.755	Volume: 279.75
Hydrophobic surface: 429.92	Hydrophilic surface: 105.458

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:

MMs00797640
CHEMBRIDGE-ZINC04840210