MMsINC Database Search


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MMsINC code: MMs01080735

Type: Neutral
Formula: C₁₀H₈ClNO₂

SMILES:

ClCCN1c2c(cccc2)C(=O)C1=O

InChI:

InChI=1/C10H8ClNO2/c11-5-6-12-8-4-2-1-3-7(8)9(13)10(12)14/h1-4H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8225 kcal/mol

Physical Properties
Molecular Weight: 209.632 g/mol	logS: -2.70001	SlogP: 1.4547	Reactive groups: 1

Topological Properties
Globularity: 0.068096	Sterimol/B1: 2.65916	Sterimol/B2: 2.79135	Sterimol/B3: 3.51141
Sterimol/B4: 5.78946	Sterimol/L: 11.9003

Surface and Volume Properties
Accessible surface: 386.443	Positive charged surface: 176.748	Negative charged surface: 209.696	Volume: 182.5
Hydrophobic surface: 222.697	Hydrophilic surface: 163.746

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.