MMsINC Database Search


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MMsINC code: MMs00780171

Type: Ionized
Formula: C₁₁H₁₀ClO₅-

SMILES:

Clc1cc(cc(OCC)c1OCC(=O)[O-])C=O

InChI:

InChI=1/C11H11ClO5/c1-2-16-9-4-7(5-13)3-8(12)11(9)17-6-10(14)15/h3-5H,2,6H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3301 kcal/mol

Physical Properties
Molecular Weight: 257.649 g/mol	logS: -2.80954	SlogP: 0.6799	Reactive groups: 1

Topological Properties
Globularity: 0.0476524	Sterimol/B1: 2.54962	Sterimol/B2: 2.63787	Sterimol/B3: 2.70642
Sterimol/B4: 8.42342	Sterimol/L: 12.5676

Surface and Volume Properties
Accessible surface: 447.435	Positive charged surface: 232.414	Negative charged surface: 215.021	Volume: 219.625
Hydrophobic surface: 265.364	Hydrophilic surface: 182.071

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00780170
CHEMBRIDGE-ZINC04724737