MMsINC Database Search


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MMsINC code: MMs02050969

Type: Neutral
Formula: C₁₀H₇ClO₄

SMILES:

ClC=1C(Oc2c(C=1C)c(O)cc(O)c2)=O

InChI:

InChI=1/C10H7ClO4/c1-4-8-6(13)2-5(12)3-7(8)15-10(14)9(4)11/h2-3,12-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5782 kcal/mol

Physical Properties
Molecular Weight: 226.615 g/mol	logS: -2.89488	SlogP: 2.0955	Reactive groups: 0

Topological Properties
Globularity: 0.02365	Sterimol/B1: 2.35677	Sterimol/B2: 2.39214	Sterimol/B3: 2.75317
Sterimol/B4: 6.50524	Sterimol/L: 11.8125

Surface and Volume Properties
Accessible surface: 370.623	Positive charged surface: 182.658	Negative charged surface: 187.965	Volume: 180.25
Hydrophobic surface: 225.214	Hydrophilic surface: 145.409

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.