MMsINC Database Search


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MMsINC code: MMs02668403

Type: Neutral
Formula: C₁₅H₁₁Cl₃O₃

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC(Oc1ccc(cc1)C)=O

InChI:

InChI=1/C15H11Cl3O3/c1-9-2-4-10(5-3-9)21-15(19)8-20-14-7-12(17)11(16)6-13(14)18/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9422 kcal/mol

Physical Properties
Molecular Weight: 345.609 g/mol	logS: -6.25255	SlogP: 4.93962	Reactive groups: 0

Topological Properties
Globularity: 0.0347468	Sterimol/B1: 3.13848	Sterimol/B2: 3.38702	Sterimol/B3: 4.41521
Sterimol/B4: 5.0893	Sterimol/L: 18.5316

Surface and Volume Properties
Accessible surface: 562.292	Positive charged surface: 229.812	Negative charged surface: 332.479	Volume: 286.375
Hydrophobic surface: 521.6	Hydrophilic surface: 40.692

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.