MMsINC Database Search


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MMsINC code: MMs00020726

Type: Ionized
Formula: C₁₀H₁₀ClO₃-

SMILES:

Clc1cc(C)c(OC(C(=O)[O-])C)cc1

InChI:

InChI=1/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5925 kcal/mol

Physical Properties
Molecular Weight: 213.64 g/mol	logS: -2.91352	SlogP: 1.16562	Reactive groups: 0

Topological Properties
Globularity: 0.106871	Sterimol/B1: 2.03051	Sterimol/B2: 2.82983	Sterimol/B3: 4.28056
Sterimol/B4: 6.76524	Sterimol/L: 12.4513

Surface and Volume Properties
Accessible surface: 402.393	Positive charged surface: 181.625	Negative charged surface: 220.767	Volume: 192.75
Hydrophobic surface: 300.401	Hydrophilic surface: 101.992

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00020725
ALFAAESAR-ZINC00256143