MMsINC Database Search


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MMsINC code: MMs02297221

Type: Neutral
Formula: C₁₄H₉Cl₂NO

SMILES:

Clc1ccc(cc1)Cc1oc2c(n1)cc(Cl)cc2

InChI:

InChI=1/C14H9Cl2NO/c15-10-3-1-9(2-4-10)7-14-17-12-8-11(16)5-6-13(12)18-14/h1-6,8H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0993 kcal/mol

Physical Properties
Molecular Weight: 278.138 g/mol	logS: -5.11822	SlogP: 4.72537	Reactive groups: 0

Topological Properties
Globularity: 0.12332	Sterimol/B1: 2.79685	Sterimol/B2: 3.77529	Sterimol/B3: 4.6928
Sterimol/B4: 5.11081	Sterimol/L: 15.075

Surface and Volume Properties
Accessible surface: 484.94	Positive charged surface: 208.644	Negative charged surface: 276.296	Volume: 239.875
Hydrophobic surface: 448.646	Hydrophilic surface: 36.294

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.