MMsINC Database Search


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MMsINC code: MMs01085096

Type: Neutral
Formula: C₁₀H₆ClNO₃

SMILES:

ClCC(=O)N1c2c(cccc2)C(=O)C1=O

InChI:

InChI=1/C10H6ClNO3/c11-5-8(13)12-7-4-2-1-3-6(7)9(14)10(12)15/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9919 kcal/mol

Physical Properties
Molecular Weight: 223.615 g/mol	logS: -3.08732	SlogP: 0.9813	Reactive groups: 1

Topological Properties
Globularity: 0.0118782	Sterimol/B1: 2.37331	Sterimol/B2: 2.37679	Sterimol/B3: 3.60394
Sterimol/B4: 5.3737	Sterimol/L: 12.2854

Surface and Volume Properties
Accessible surface: 381.986	Positive charged surface: 160.859	Negative charged surface: 221.127	Volume: 182.25
Hydrophobic surface: 196.462	Hydrophilic surface: 185.524

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.