MMsINC Database Search


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MMsINC code: MMs00017630

Type: Ionized
Formula: C₁₁H₁₀ClO₃-

SMILES:

Clc1ccc(cc1)C(=O)CC(C(=O)[O-])C

InChI:

InChI=1/C11H11ClO3/c1-7(11(14)15)6-10(13)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,14,15)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2185 kcal/mol

Physical Properties
Molecular Weight: 225.651 g/mol	logS: -2.64598	SlogP: 1.2988	Reactive groups: 0

Topological Properties
Globularity: 0.055655	Sterimol/B1: 2.3655	Sterimol/B2: 2.99215	Sterimol/B3: 4.12385
Sterimol/B4: 4.76622	Sterimol/L: 14.0291

Surface and Volume Properties
Accessible surface: 421.208	Positive charged surface: 182.061	Negative charged surface: 239.146	Volume: 200.375
Hydrophobic surface: 293.34	Hydrophilic surface: 127.868

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:

MMs00017629
ACROSORGANICS-ZINC04262555