MMsINC Database Search


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MMsINC code: MMs00046812

Type: Neutral
Formula: C₁₅H₁₀Cl₂O₄

SMILES:

Clc1cc(ccc1Cl)C(Oc1ccc(cc1OC)C=O)=O

InChI:

InChI=1/C15H10Cl2O4/c1-20-14-6-9(8-18)2-5-13(14)21-15(19)10-3-4-11(16)12(17)7-10/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0484 kcal/mol

Physical Properties
Molecular Weight: 325.147 g/mol	logS: -5.02401	SlogP: 4.0337	Reactive groups: 1

Topological Properties
Globularity: 0.0816211	Sterimol/B1: 2.35895	Sterimol/B2: 4.0723	Sterimol/B3: 4.58464
Sterimol/B4: 7.24753	Sterimol/L: 16.6014

Surface and Volume Properties
Accessible surface: 534.147	Positive charged surface: 260.515	Negative charged surface: 273.632	Volume: 272
Hydrophobic surface: 439.551	Hydrophilic surface: 94.596

Pharmacophoric Properties
Hydrogen bond donors: 0	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.