MMsINC Database Search


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MMsINC code: MMs00726319

Type: Ionized
Formula: C₁₅H₁₂ClO₃-

SMILES:

Clc1cc(C(CC(=O)[O-])c2ccccc2)c(O)cc1

InChI:

InChI=1/C15H13ClO3/c16-11-6-7-14(17)13(8-11)12(9-15(18)19)10-4-2-1-3-5-10/h1-8,12,17H,9H2,(H,18,19)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2151 kcal/mol

Physical Properties
Molecular Weight: 275.711 g/mol	logS: -3.57292	SlogP: 2.3175	Reactive groups: 0

Topological Properties
Globularity: 0.242787	Sterimol/B1: 3.44687	Sterimol/B2: 4.47249	Sterimol/B3: 4.76252
Sterimol/B4: 6.69467	Sterimol/L: 12.0535

Surface and Volume Properties
Accessible surface: 473.542	Positive charged surface: 206.226	Negative charged surface: 267.317	Volume: 248.25
Hydrophobic surface: 371.012	Hydrophilic surface: 102.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00726318
CHEMBRIDGE-ZINC02847139