MMsINC Database Search


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MMsINC code: MMs00591930

Type: Neutral
Formula: C₁₇H₁₆Cl₂O₃

SMILES:

Clc1ccc(Cl)cc1OCC(Oc1ccc(cc1)CCC)=O

InChI:

InChI=1/C17H16Cl2O3/c1-2-3-12-4-7-14(8-5-12)22-17(20)11-21-16-10-13(18)6-9-15(16)19/h4-10H,2-3,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9093 kcal/mol

Physical Properties
Molecular Weight: 339.218 g/mol	logS: -6.5487	SlogP: 4.93027	Reactive groups: 0

Topological Properties
Globularity: 0.0279686	Sterimol/B1: 2.87592	Sterimol/B2: 3.78421	Sterimol/B3: 4.71608
Sterimol/B4: 4.83365	Sterimol/L: 19.6909

Surface and Volume Properties
Accessible surface: 601.587	Positive charged surface: 301.658	Negative charged surface: 299.929	Volume: 306.375
Hydrophobic surface: 539.595	Hydrophilic surface: 61.992

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.