MMsINC Database Search


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MMsINC code: MMs02859888

Type: Ionized
Formula: C₁₅H₁₂ClO₃-

SMILES:

Clc1ccc(cc1)-c1cc(OC)c(cc1)CC(=O)[O-]

InChI:

InChI=1/C15H13ClO3/c1-19-14-8-11(2-3-12(14)9-15(17)18)10-4-6-13(16)7-5-10/h2-8H,9H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9174 kcal/mol

Physical Properties
Molecular Weight: 275.711 g/mol	logS: -4.88725	SlogP: 2.30797	Reactive groups: 0

Topological Properties
Globularity: 0.054143	Sterimol/B1: 2.14478	Sterimol/B2: 2.75652	Sterimol/B3: 3.63743
Sterimol/B4: 6.65383	Sterimol/L: 15.2678

Surface and Volume Properties
Accessible surface: 489.371	Positive charged surface: 240.739	Negative charged surface: 243.504	Volume: 254
Hydrophobic surface: 402.16	Hydrophilic surface: 87.211

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:

MMs02859887
PUBCHEM-ZINC02033344