MMsINC Database Search


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MMsINC code: MMs02996832

Type: Neutral
Formula: C₁₄H₁₆Cl₂O₆

SMILES:

ClCC(OCCOc1cc(OCCOC(=O)CCl)ccc1)=O

InChI:

InChI=1/C14H16Cl2O6/c15-9-13(17)21-6-4-19-11-2-1-3-12(8-11)20-5-7-22-14(18)10-16/h1-3,8H,4-7,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8956 kcal/mol

Physical Properties
Molecular Weight: 351.182 g/mol	logS: -3.83254	SlogP: 2.0082	Reactive groups: 1

Topological Properties
Globularity: 0.0516348	Sterimol/B1: 2.5648	Sterimol/B2: 3.56615	Sterimol/B3: 3.56876
Sterimol/B4: 8.45333	Sterimol/L: 19.6404

Surface and Volume Properties
Accessible surface: 630.471	Positive charged surface: 361.191	Negative charged surface: 269.28	Volume: 297.25
Hydrophobic surface: 397.994	Hydrophilic surface: 232.477

Pharmacophoric Properties
Hydrogen bond donors: 0	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.