MMsINC Database Search


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MMsINC code: MMs01333110

Type: Neutral
Formula: C₁₄H₁₆Cl₂O₂

SMILES:

Clc1cc(Cl)ccc1COC(=O)C1CCCCC1

InChI:

InChI=1/C14H16Cl2O2/c15-12-7-6-11(13(16)8-12)9-18-14(17)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3132 kcal/mol

Physical Properties
Molecular Weight: 287.186 g/mol	logS: -5.08971	SlogP: 4.8833	Reactive groups: 0

Topological Properties
Globularity: 0.0384236	Sterimol/B1: 2.53358	Sterimol/B2: 2.7157	Sterimol/B3: 3.4619
Sterimol/B4: 6.42196	Sterimol/L: 15.6247

Surface and Volume Properties
Accessible surface: 506.752	Positive charged surface: 263.451	Negative charged surface: 243.301	Volume: 259.125
Hydrophobic surface: 474.514	Hydrophilic surface: 32.238

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.