MMsINC Database Search


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MMsINC code: MMs00138019

Type: Neutral
Formula: C₁₁H₁₀ClNO

SMILES:

ClCC(=O)c1c2c([nH]c1)cc(cc2)C

InChI:

InChI=1/C11H10ClNO/c1-7-2-3-8-9(11(14)5-12)6-13-10(8)4-7/h2-4,6,13H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6606 kcal/mol

Physical Properties
Molecular Weight: 207.66 g/mol	logS: -3.21889	SlogP: 2.89782	Reactive groups: 1

Topological Properties
Globularity: 0.0150711	Sterimol/B1: 2.37737	Sterimol/B2: 2.5123	Sterimol/B3: 3.70177
Sterimol/B4: 4.40805	Sterimol/L: 13.3675

Surface and Volume Properties
Accessible surface: 404.773	Positive charged surface: 193.923	Negative charged surface: 205.837	Volume: 193.875
Hydrophobic surface: 255.663	Hydrophilic surface: 149.11

Pharmacophoric Properties
Hydrogen bond donors: 1	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.