MMsINC Database Search


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MMsINC code: MMs02091842

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₃

SMILES:

Clc1cc(Cl)cc(C(=O)\C=C\c2ccc(OC)cc2)c1O

InChI:

InChI=1/C16H12Cl2O3/c1-21-12-5-2-10(3-6-12)4-7-15(19)13-8-11(17)9-14(18)16(13)20/h2-9,20H,1H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3503 kcal/mol

Physical Properties
Molecular Weight: 323.175 g/mol	logS: -5.12052	SlogP: 4.6037	Reactive groups: 1

Topological Properties
Globularity: 0.00407039	Sterimol/B1: 2.37012	Sterimol/B2: 2.37986	Sterimol/B3: 4.25189
Sterimol/B4: 6.19037	Sterimol/L: 17.6363

Surface and Volume Properties
Accessible surface: 546.366	Positive charged surface: 250.775	Negative charged surface: 295.59	Volume: 280.625
Hydrophobic surface: 470.549	Hydrophilic surface: 75.817

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.