MMsINC Database Search


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MMsINC code: MMs00102724

Type: Neutral
Formula: C₁₂H₉Cl₂NO

SMILES:

Clc1cccc(Cl)c1COc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0843 kcal/mol

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

Topological Properties
Globularity: 0.0933585	Sterimol/B1: 2.67813	Sterimol/B2: 4.73458	Sterimol/B3: 4.75655
Sterimol/B4: 4.85315	Sterimol/L: 14.0511

Surface and Volume Properties
Accessible surface: 456.11	Positive charged surface: 211.148	Negative charged surface: 244.963	Volume: 223.125
Hydrophobic surface: 436.461	Hydrophilic surface: 19.649

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.