MMsINC Database Search


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MMsINC code: MMs02582862

Type: Ionized
Formula: C₁₂H₁₀ClO₃-

SMILES:

Clc1c(c2c(occ2CC(=O)[O-])cc1C)C

InChI:

InChI=1/C12H11ClO3/c1-6-3-9-11(7(2)12(6)13)8(5-16-9)4-10(14)15/h3,5H,4H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3208 kcal/mol

Physical Properties
Molecular Weight: 237.662 g/mol	logS: -4.17676	SlogP: 1.99541	Reactive groups: 0

Topological Properties
Globularity: 0.0630989	Sterimol/B1: 2.80042	Sterimol/B2: 3.28388	Sterimol/B3: 4.32508
Sterimol/B4: 4.72491	Sterimol/L: 11.7665

Surface and Volume Properties
Accessible surface: 409.149	Positive charged surface: 185.358	Negative charged surface: 218.931	Volume: 210.125
Hydrophobic surface: 318.526	Hydrophilic surface: 90.623

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02582861
OTAVA-ZINC04137159