MMsINC Database Search


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MMsINC code: MMs00745584

Type: Neutral
Formula: C₁₇H₁₈Cl₂O₃

SMILES:

Clc1ccc(Cl)cc1OCCCCOc1ccccc1OC

InChI:

InChI=1/C17H18Cl2O3/c1-20-15-6-2-3-7-16(15)21-10-4-5-11-22-17-12-13(18)8-9-14(17)19/h2-3,6-9,12H,4-5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2148 kcal/mol

Physical Properties
Molecular Weight: 341.234 g/mol	logS: -5.20248	SlogP: 5.24	Reactive groups: 0

Topological Properties
Globularity: 0.00825023	Sterimol/B1: 2.37623	Sterimol/B2: 2.37852	Sterimol/B3: 2.69072
Sterimol/B4: 7.60343	Sterimol/L: 18.5074

Surface and Volume Properties
Accessible surface: 619.997	Positive charged surface: 352.167	Negative charged surface: 267.83	Volume: 315.125
Hydrophobic surface: 605.034	Hydrophilic surface: 14.963

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.