MMsINC Database Search


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MMsINC code: MMs00584258

Type: Neutral
Formula: C₁₇H₁₆Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OC(C(Oc1ccc(cc1)CC)=O)C

InChI:

InChI=1/C17H16Cl2O3/c1-3-12-4-7-14(8-5-12)22-17(20)11(2)21-16-9-6-13(18)10-15(16)19/h4-11H,3H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4335 kcal/mol

Physical Properties
Molecular Weight: 339.218 g/mol	logS: -6.36069	SlogP: 4.92867	Reactive groups: 0

Topological Properties
Globularity: 0.0486066	Sterimol/B1: 2.97071	Sterimol/B2: 3.11782	Sterimol/B3: 5.03563
Sterimol/B4: 5.54612	Sterimol/L: 19.1078

Surface and Volume Properties
Accessible surface: 595.662	Positive charged surface: 279.4	Negative charged surface: 316.262	Volume: 307.375
Hydrophobic surface: 521.6	Hydrophilic surface: 74.062

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.