MMsINC Database Search


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MMsINC code: MMs02298303

Type: Ionized
Formula: C₉H₇Cl₂O₃-

SMILES:

Clc1cc(Cl)c(OCC(=O)[O-])cc1C

InChI:

InChI=1/C9H8Cl2O3/c1-5-2-8(14-4-9(12)13)7(11)3-6(5)10/h2-3H,4H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.054 kcal/mol

Physical Properties
Molecular Weight: 234.058 g/mol	logS: -3.3206	SlogP: 1.43052	Reactive groups: 0

Topological Properties
Globularity: 0.0415199	Sterimol/B1: 2.35998	Sterimol/B2: 2.95342	Sterimol/B3: 2.95376
Sterimol/B4: 7.1734	Sterimol/L: 12.5031

Surface and Volume Properties
Accessible surface: 408.358	Positive charged surface: 151.53	Negative charged surface: 256.827	Volume: 189.5
Hydrophobic surface: 307.971	Hydrophilic surface: 100.387

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02298302
NCID-ZINC01661154