MMsINC Database Search


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MMsINC code: MMs00020728

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5929 kcal/mol

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

Topological Properties
Globularity: 0.107476	Sterimol/B1: 2.02916	Sterimol/B2: 2.84561	Sterimol/B3: 4.28096
Sterimol/B4: 6.76653	Sterimol/L: 12.4544

Surface and Volume Properties
Accessible surface: 405.348	Positive charged surface: 181.569	Negative charged surface: 223.779	Volume: 193.25
Hydrophobic surface: 301.335	Hydrophilic surface: 104.013

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:

MMs00020727
ALFAAESAR-ZINC00256144