MMsINC Database Search


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MMsINC code: MMs00663006

Type: Neutral
Formula: C₁₇H₁₆Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OC(C(Oc1ccc(cc1C)C)=O)C

InChI:

InChI=1/C17H16Cl2O3/c1-10-4-6-15(11(2)8-10)22-17(20)12(3)21-16-7-5-13(18)9-14(16)19/h4-9,12H,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4946 kcal/mol

Physical Properties
Molecular Weight: 339.218 g/mol	logS: -6.00594	SlogP: 4.98314	Reactive groups: 0

Topological Properties
Globularity: 0.0720838	Sterimol/B1: 3.64563	Sterimol/B2: 4.21535	Sterimol/B3: 4.71199
Sterimol/B4: 5.09221	Sterimol/L: 17.9784

Surface and Volume Properties
Accessible surface: 580.926	Positive charged surface: 268.677	Negative charged surface: 312.249	Volume: 304.625
Hydrophobic surface: 534.293	Hydrophilic surface: 46.633

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.