MMsINC Database Search


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MMsINC code: MMs00745822

Type: Neutral
Formula: C₁₈H₂₀Cl₂O₃

SMILES:

Clc1c(OCCCCOc2ccc(cc2OC)C)cccc1Cl

InChI:

InChI=1/C18H20Cl2O3/c1-13-8-9-15(17(12-13)21-2)22-10-3-4-11-23-16-7-5-6-14(19)18(16)20/h5-9,12H,3-4,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2321 kcal/mol

Physical Properties
Molecular Weight: 355.261 g/mol	logS: -5.6764	SlogP: 5.54842	Reactive groups: 0

Topological Properties
Globularity: 0.00828892	Sterimol/B1: 2.3772	Sterimol/B2: 2.51215	Sterimol/B3: 3.43505
Sterimol/B4: 7.14979	Sterimol/L: 20.4021

Surface and Volume Properties
Accessible surface: 643.888	Positive charged surface: 379.466	Negative charged surface: 264.422	Volume: 331.375
Hydrophobic surface: 628.807	Hydrophilic surface: 15.081

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.