MMsINC Database Search


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MMsINC code: MMs01289297

Type: Neutral
Formula: C₁₄H₇Cl₅O₂

SMILES:

Clc1cc(Cl)cc(Cl)c1OCC(=O)c1ccc(Cl)cc1Cl

InChI:

InChI=1/C14H7Cl5O2/c15-7-1-2-9(10(17)3-7)13(20)6-21-14-11(18)4-8(16)5-12(14)19/h1-5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0121 kcal/mol

Physical Properties
Molecular Weight: 384.473 g/mol	logS: -7.20596	SlogP: 6.2153	Reactive groups: 0

Topological Properties
Globularity: 0.0806204	Sterimol/B1: 2.56353	Sterimol/B2: 4.73651	Sterimol/B3: 4.7628
Sterimol/B4: 6.55707	Sterimol/L: 17.0987

Surface and Volume Properties
Accessible surface: 556.028	Positive charged surface: 142.801	Negative charged surface: 413.227	Volume: 288.625
Hydrophobic surface: 528.514	Hydrophilic surface: 27.514

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.