MMsINC Database Search


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MMsINC code: MMs01735421

Type: Neutral
Formula: C₁₂H₉Cl₂NO

SMILES:

Clc1cc(Cl)ccc1COc1ncccc1

InChI:

InChI=1/C12H9Cl2NO/c13-10-5-4-9(11(14)7-10)8-16-12-3-1-2-6-15-12/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3407 kcal/mol

Physical Properties
Molecular Weight: 254.116 g/mol	logS: -3.72486	SlogP: 4.2338	Reactive groups: 0

Topological Properties
Globularity: 0.00551574	Sterimol/B1: 2.37027	Sterimol/B2: 2.37983	Sterimol/B3: 2.88516
Sterimol/B4: 6.06962	Sterimol/L: 15.2133

Surface and Volume Properties
Accessible surface: 457.938	Positive charged surface: 208.399	Negative charged surface: 249.539	Volume: 224
Hydrophobic surface: 436.858	Hydrophilic surface: 21.08

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.