MMsINC Database Search


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MMsINC code: MMs00138099

Type: Neutral
Formula: C₁₁H₁₀ClNO

SMILES:

ClCC(=O)c1c2c(n(c1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2651 kcal/mol

Physical Properties
Molecular Weight: 207.66 g/mol	logS: -2.63898	SlogP: 2.959	Reactive groups: 1

Topological Properties
Globularity: 0.022349	Sterimol/B1: 2.13358	Sterimol/B2: 2.38135	Sterimol/B3: 2.51268
Sterimol/B4: 7.55964	Sterimol/L: 12.5862

Surface and Volume Properties
Accessible surface: 400.361	Positive charged surface: 208.347	Negative charged surface: 186.174	Volume: 194.5
Hydrophobic surface: 286.312	Hydrophilic surface: 114.049

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.