MMsINC Database Search


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MMsINC code: MMs00047443

Type: Neutral
Formula: C₁₁H₁₀ClNO

SMILES:

ClC=1c2c(N(C)C(=O)C=1C)cccc2

InChI:

InChI=1/C11H10ClNO/c1-7-10(12)8-5-3-4-6-9(8)13(2)11(7)14/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2516 kcal/mol

Physical Properties
Molecular Weight: 207.66 g/mol	logS: -2.95698	SlogP: 2.6328	Reactive groups: 0

Topological Properties
Globularity: 0.0242086	Sterimol/B1: 2.37513	Sterimol/B2: 2.51243	Sterimol/B3: 4.35055
Sterimol/B4: 5.53271	Sterimol/L: 10.9695

Surface and Volume Properties
Accessible surface: 380.192	Positive charged surface: 207.981	Negative charged surface: 172.211	Volume: 191.5
Hydrophobic surface: 346.219	Hydrophilic surface: 33.973

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.