MMsINC Database Search


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MMsINC code: MMs03292699

Type: Neutral
Formula: C₁₇H₂₄Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OC(C(OC(CCCCCC)C)=O)C

InChI:

InChI=1/C17H24Cl2O3/c1-4-5-6-7-8-12(2)21-17(20)13(3)22-16-10-9-14(18)11-15(16)19/h9-13H,4-8H2,1-3H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7086 kcal/mol

Physical Properties
Molecular Weight: 347.282 g/mol	logS: -6.55629	SlogP: 5.6628	Reactive groups: 0

Topological Properties
Globularity: 0.0519278	Sterimol/B1: 2.28103	Sterimol/B2: 4.11375	Sterimol/B3: 4.59761
Sterimol/B4: 8.56	Sterimol/L: 19.4336

Surface and Volume Properties
Accessible surface: 635.739	Positive charged surface: 362.511	Negative charged surface: 273.229	Volume: 333.25
Hydrophobic surface: 547.792	Hydrophilic surface: 87.947

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.