MMsINC Database Search


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MMsINC code: MMs03656459

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO

SMILES:

Clc1cc(Cl)ccc1/C(=C\c1cc(C)c(O)c(c1)C)/C#N

InChI:

InChI=1/C17H13Cl2NO/c1-10-5-12(6-11(2)17(10)21)7-13(9-20)15-4-3-14(18)8-16(15)19/h3-8,21H,1-2H3/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6219 kcal/mol

Physical Properties
Molecular Weight: 318.203 g/mol	logS: -5.44669	SlogP: 5.38002	Reactive groups: 0

Topological Properties
Globularity: 0.218244	Sterimol/B1: 3.71876	Sterimol/B2: 4.25584	Sterimol/B3: 4.93296
Sterimol/B4: 5.99328	Sterimol/L: 11.77

Surface and Volume Properties
Accessible surface: 514.707	Positive charged surface: 240.899	Negative charged surface: 273.807	Volume: 288.75
Hydrophobic surface: 405.257	Hydrophilic surface: 109.45

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

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Ions/Tautomers related molecules: no related molecules available.