MMsINC Database Search


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MMsINC code: MMs00000783

Type: Neutral
Formula: C₉H₅Cl₂NO₂

SMILES:

Clc1cc(Cl)cc2[nH]c(cc12)C(O)=O

InChI:

InChI=1/C9H5Cl2NO2/c10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h1-3,12H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9263 kcal/mol

Physical Properties
Molecular Weight: 230.05 g/mol	logS: -3.26568	SlogP: 3.1729	Reactive groups: 0

Topological Properties
Globularity: 1.52605e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09878	Sterimol/B3: 2.56335
Sterimol/B4: 6.55901	Sterimol/L: 12.442

Surface and Volume Properties
Accessible surface: 384.78	Positive charged surface: 132.679	Negative charged surface: 246.29	Volume: 179.5
Hydrophobic surface: 256.607	Hydrophilic surface: 128.173

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00000784
ACDBLOCKS-ZINC02557959