MMsINC Database Search


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MMsINC code: MMs00747236

Type: Neutral
Formula: C₁₅H₁₄Cl₂O₃

SMILES:

Clc1c(OCCOc2ccccc2OC)cccc1Cl

InChI:

InChI=1/C15H14Cl2O3/c1-18-12-6-2-3-7-13(12)19-9-10-20-14-8-4-5-11(16)15(14)17/h2-8H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8248 kcal/mol

Physical Properties
Molecular Weight: 313.18 g/mol	logS: -4.79894	SlogP: 4.4598	Reactive groups: 0

Topological Properties
Globularity: 0.0609135	Sterimol/B1: 2.35722	Sterimol/B2: 2.45498	Sterimol/B3: 5.25222
Sterimol/B4: 7.09728	Sterimol/L: 15.8236

Surface and Volume Properties
Accessible surface: 553.072	Positive charged surface: 306.523	Negative charged surface: 246.549	Volume: 276.75
Hydrophobic surface: 539.877	Hydrophilic surface: 13.195

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.