MMsINC Database Search


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MMsINC code: MMs02483045

Type: Neutral
Formula: C₁₄H₉ClO₅

SMILES:

Clc1c2Oc3c(C(=O)c2c(cc1O)C)c(O)cc(O)c3

InChI:

InChI=1/C14H9ClO5/c1-5-2-8(18)12(15)14-10(5)13(19)11-7(17)3-6(16)4-9(11)20-14/h2-4,16-18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0377 kcal/mol

Physical Properties
Molecular Weight: 292.674 g/mol	logS: -4.129	SlogP: 3.10192	Reactive groups: 0

Topological Properties
Globularity: 0.0166104	Sterimol/B1: 2.0568	Sterimol/B2: 2.41665	Sterimol/B3: 2.47373
Sterimol/B4: 8.02521	Sterimol/L: 12.9185

Surface and Volume Properties
Accessible surface: 460.683	Positive charged surface: 255.793	Negative charged surface: 204.89	Volume: 236.75
Hydrophobic surface: 299.481	Hydrophilic surface: 161.202

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.