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OAKWOOD-ZINC02571851

MMsINC code: MMs02546421

Type: Neutral
Formula: C₇H₄ClIO₂

SMILES:

Ic1cc(ccc1Cl)C(O)=O

InChI:

InChI=1/C7H4ClIO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4182 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 282.464 g/mol	logS: -3.08009	SlogP: 2.6428	Reactive groups: 0

Topological Properties
Globularity: 1.88411e-07	Sterimol/B1: 2.35635	Sterimol/B2: 2.35965	Sterimol/B3: 2.44189
Sterimol/B4: 6.66672	Sterimol/L: 11.0102

Surface and Volume Properties
Accessible surface: 351.785	Positive charged surface: 112.717	Negative charged surface: 239.067	Volume: 165.375
Hydrophobic surface: 256.937	Hydrophilic surface: 94.848

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02546422
OAKWOOD-ZINC02571851