MMsINC Database Search


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MMsINC code: MMs02154496

Type: Neutral
Formula: C₁₆H₁₁Cl₃O₄

SMILES:

Clc1cc(ccc1OC(=O)c1cc(Cl)c(Cl)cc1)C(OCC)=O

InChI:

InChI=1/C16H11Cl3O4/c1-2-22-15(20)9-4-6-14(13(19)8-9)23-16(21)10-3-5-11(17)12(18)7-10/h3-8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1725 kcal/mol

Physical Properties
Molecular Weight: 373.619 g/mol	logS: -6.41075	SlogP: 5.0427	Reactive groups: 0

Topological Properties
Globularity: 0.0435131	Sterimol/B1: 2.46709	Sterimol/B2: 3.89971	Sterimol/B3: 4.32319
Sterimol/B4: 5.6875	Sterimol/L: 19.6424

Surface and Volume Properties
Accessible surface: 597.339	Positive charged surface: 250.067	Negative charged surface: 347.272	Volume: 306.75
Hydrophobic surface: 508.938	Hydrophilic surface: 88.401

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.