MMsINC Database Search


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MMsINC code: MMs02825532

Type: Neutral
Formula: C₁₆H₂₂Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OCC(OCC(CC(C)C)CC)=O

InChI:

InChI=1/C16H22Cl2O3/c1-4-12(7-11(2)3)9-21-16(19)10-20-15-6-5-13(17)8-14(15)18/h5-6,8,11-12H,4,7,9-10H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4077 kcal/mol

Physical Properties
Molecular Weight: 333.255 g/mol	logS: -6.10364	SlogP: 4.9877	Reactive groups: 1

Topological Properties
Globularity: 0.0512149	Sterimol/B1: 2.48372	Sterimol/B2: 3.30887	Sterimol/B3: 4.10485
Sterimol/B4: 7.74035	Sterimol/L: 18.6155

Surface and Volume Properties
Accessible surface: 614.798	Positive charged surface: 335.538	Negative charged surface: 279.261	Volume: 313.75
Hydrophobic surface: 511.158	Hydrophilic surface: 103.64

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.