MMsINC Database Search


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MMsINC code: MMs00745812

Type: Neutral
Formula: C₁₇H₁₈Cl₂O₃

SMILES:

Clc1cc(Cl)cc(C)c1OCCOc1ccc(cc1OC)C

InChI:

InChI=1/C17H18Cl2O3/c1-11-4-5-15(16(8-11)20-3)21-6-7-22-17-12(2)9-13(18)10-14(17)19/h4-5,8-10H,6-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9392 kcal/mol

Physical Properties
Molecular Weight: 341.234 g/mol	logS: -5.43333	SlogP: 5.07664	Reactive groups: 0

Topological Properties
Globularity: 0.0283587	Sterimol/B1: 2.93613	Sterimol/B2: 3.48793	Sterimol/B3: 4.29667
Sterimol/B4: 6.16326	Sterimol/L: 18.016

Surface and Volume Properties
Accessible surface: 595.32	Positive charged surface: 338.813	Negative charged surface: 256.508	Volume: 312.875
Hydrophobic surface: 586.155	Hydrophilic surface: 9.1650000000001

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.