MMsINC Database Search


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MMsINC code: MMs00663005

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8892 kcal/mol

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

Topological Properties
Globularity: 0.0700872	Sterimol/B1: 4.16735	Sterimol/B2: 4.26349	Sterimol/B3: 4.29091
Sterimol/B4: 4.61972	Sterimol/L: 18.3686

Surface and Volume Properties
Accessible surface: 580.309	Positive charged surface: 266.708	Negative charged surface: 313.602	Volume: 303.875
Hydrophobic surface: 535.11	Hydrophilic surface: 45.199

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.