MMsINC Database Search


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MMsINC code: MMs00869621

Type: Neutral
Formula: C₁₁H₁₃Cl₃O

SMILES:

Clc1cc(Cl)c(Cl)cc1OCCCCC

InChI:

InChI=1/C11H13Cl3O/c1-2-3-4-5-15-11-7-9(13)8(12)6-10(11)14/h6-7H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3582 kcal/mol

Physical Properties
Molecular Weight: 267.583 g/mol	logS: -5.19755	SlogP: 5.2158	Reactive groups: 0

Topological Properties
Globularity: 0.0217073	Sterimol/B1: 2.37649	Sterimol/B2: 2.37841	Sterimol/B3: 4.59229
Sterimol/B4: 5.66355	Sterimol/L: 15.9829

Surface and Volume Properties
Accessible surface: 487.337	Positive charged surface: 230.312	Negative charged surface: 257.025	Volume: 235.25
Hydrophobic surface: 461.869	Hydrophilic surface: 25.468

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.