MMsINC Database Search


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MMsINC code: MMs00784878

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO

SMILES:

Clc1c(cccc1Cl)\C=C\c1nc2c(cc1)cccc2O

InChI:

InChI=1/C17H11Cl2NO/c18-14-5-1-3-11(16(14)19)7-9-13-10-8-12-4-2-6-15(21)17(12)20-13/h1-10,21H/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.916 kcal/mol

Physical Properties
Molecular Weight: 316.187 g/mol	logS: -5.48025	SlogP: 5.4176	Reactive groups: 0

Topological Properties
Globularity: 0.00135953	Sterimol/B1: 2.12639	Sterimol/B2: 2.18955	Sterimol/B3: 4.46776
Sterimol/B4: 5.01068	Sterimol/L: 16.2711

Surface and Volume Properties
Accessible surface: 534.855	Positive charged surface: 226.374	Negative charged surface: 302.945	Volume: 280.125
Hydrophobic surface: 469.624	Hydrophilic surface: 65.231

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.