MMsINC Database Search


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MMsINC code: MMs01337471

Type: Neutral
Formula: C₁₄H₁₆Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1C(=O)COC(=O)C(CC)CC

InChI:

InChI=1/C14H16Cl2O3/c1-3-9(4-2)14(18)19-8-13(17)11-6-5-10(15)7-12(11)16/h5-7,9H,3-4,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5715 kcal/mol

Physical Properties
Molecular Weight: 303.185 g/mol	logS: -5.00788	SlogP: 4.1555	Reactive groups: 0

Topological Properties
Globularity: 0.0345286	Sterimol/B1: 2.89517	Sterimol/B2: 2.90157	Sterimol/B3: 3.574
Sterimol/B4: 6.33214	Sterimol/L: 16.4872

Surface and Volume Properties
Accessible surface: 532.23	Positive charged surface: 274.503	Negative charged surface: 257.727	Volume: 271.75
Hydrophobic surface: 437.887	Hydrophilic surface: 94.343

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.