MMsINC Database Search


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MMsINC code: MMs03091143

Type: Neutral
Formula: C₁₅H₉ClO₅

SMILES:

Clc1c(O)c2c(cc1O)C(=O)c1c(C2=O)c(O)cc(c1)C

InChI:

InChI=1/C15H9ClO5/c1-5-2-6-10(8(17)3-5)14(20)11-7(13(6)19)4-9(18)12(16)15(11)21/h2-4,17-18,21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5512 kcal/mol

Physical Properties
Molecular Weight: 304.685 g/mol	logS: -4.00736	SlogP: 2.54062	Reactive groups: 0

Topological Properties
Globularity: 0.0178515	Sterimol/B1: 2.14028	Sterimol/B2: 2.72362	Sterimol/B3: 3.38181
Sterimol/B4: 5.73284	Sterimol/L: 14.5041

Surface and Volume Properties
Accessible surface: 475.651	Positive charged surface: 252.11	Negative charged surface: 223.541	Volume: 249
Hydrophobic surface: 286.33	Hydrophilic surface: 189.321

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.