MMsINC Database Search


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MMsINC code: MMs02254719

Type: Neutral
Formula: C₁₃H₁₆Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OCC(OCCCCC)=O

InChI:

InChI=1/C13H16Cl2O3/c1-2-3-4-7-17-13(16)9-18-12-6-5-10(14)8-11(12)15/h5-6,8H,2-4,7,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9814 kcal/mol

Physical Properties
Molecular Weight: 291.174 g/mol	logS: -4.87143	SlogP: 4.1056	Reactive groups: 1

Topological Properties
Globularity: 0.0120261	Sterimol/B1: 2.3763	Sterimol/B2: 2.37749	Sterimol/B3: 4.04455
Sterimol/B4: 4.97517	Sterimol/L: 19.6226

Surface and Volume Properties
Accessible surface: 552.892	Positive charged surface: 303.611	Negative charged surface: 249.281	Volume: 264
Hydrophobic surface: 482.838	Hydrophilic surface: 70.054

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.