MMsINC Database Search


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MMsINC code: MMs02825363

Type: Neutral
Formula: C₁₄H₁₈Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OCCCC(OCCCC)=O

InChI:

InChI=1/C14H18Cl2O3/c1-2-3-8-19-14(17)5-4-9-18-13-7-6-11(15)10-12(13)16/h6-7,10H,2-5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9931 kcal/mol

Physical Properties
Molecular Weight: 305.201 g/mol	logS: -4.4399	SlogP: 4.4957	Reactive groups: 1

Topological Properties
Globularity: 0.0114111	Sterimol/B1: 2.37566	Sterimol/B2: 2.37839	Sterimol/B3: 3.45591
Sterimol/B4: 5.59994	Sterimol/L: 20.8509

Surface and Volume Properties
Accessible surface: 580.543	Positive charged surface: 323.421	Negative charged surface: 257.122	Volume: 281
Hydrophobic surface: 517.659	Hydrophilic surface: 62.884

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.