MMsINC Database Search


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MMsINC code: MMs00454338

Type: Neutral
Formula: C₁₁H₁₀ClNO

SMILES:

ClC1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C11H10ClNO/c1-2-13-10-6-4-3-5-8(10)9(12)7-11(13)14/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9815 kcal/mol

Physical Properties
Molecular Weight: 207.66 g/mol	logS: -3.26724	SlogP: 2.6328	Reactive groups: 0

Topological Properties
Globularity: 0.0733214	Sterimol/B1: 2.07293	Sterimol/B2: 3.41899	Sterimol/B3: 3.83616
Sterimol/B4: 6.01022	Sterimol/L: 10.3654

Surface and Volume Properties
Accessible surface: 381.791	Positive charged surface: 189.338	Negative charged surface: 192.453	Volume: 190.75
Hydrophobic surface: 323.919	Hydrophilic surface: 57.872

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.