MMsINC Database Search


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MMsINC code: MMs00503670

Type: Neutral
Formula: C₁₅H₁₁ClO₅

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C15H11ClO5/c16-10-3-1-9(2-4-10)14(19)8-21-15(20)12-6-5-11(17)7-13(12)18/h1-7,17-18H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0217 kcal/mol

Physical Properties
Molecular Weight: 306.701 g/mol	logS: -3.87625	SlogP: 2.7909	Reactive groups: 0

Topological Properties
Globularity: 0.00483514	Sterimol/B1: 2.25932	Sterimol/B2: 2.4872	Sterimol/B3: 2.65392
Sterimol/B4: 5.73343	Sterimol/L: 18.3229

Surface and Volume Properties
Accessible surface: 526.81	Positive charged surface: 262.507	Negative charged surface: 264.303	Volume: 264.125
Hydrophobic surface: 365.593	Hydrophilic surface: 161.217

Pharmacophoric Properties
Hydrogen bond donors: 2	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.