MMsINC Database Search


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MMsINC code: MMs02127623

Type: Neutral
Formula: C₁₅H₁₁ClO₅

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)c1cccc(O)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2622 kcal/mol

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

Topological Properties
Globularity: 0.00456012	Sterimol/B1: 2.30779	Sterimol/B2: 2.43973	Sterimol/B3: 2.55206
Sterimol/B4: 5.87283	Sterimol/L: 17.8791

Surface and Volume Properties
Accessible surface: 525.235	Positive charged surface: 258.848	Negative charged surface: 266.387	Volume: 262.125
Hydrophobic surface: 369.119	Hydrophilic surface: 156.116

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.