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MMsINC code: MMs02547147

Type: Neutral
Formula: C₁₂H₁₀ClNO₃

SMILES:

ClCC(=O)Nc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C12H10ClNO3/c1-7-4-12(16)17-10-5-8(2-3-9(7)10)14-11(15)6-13/h2-5H,6H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7658 kcal/mol

Physical Properties
Molecular Weight: 251.669 g/mol	logS: -4.06877	SlogP: 2.1862	Reactive groups: 1

Topological Properties
Globularity: 0.0204909	Sterimol/B1: 2.59769	Sterimol/B2: 2.79047	Sterimol/B3: 2.84934
Sterimol/B4: 6.42245	Sterimol/L: 14.1836

Surface and Volume Properties
Accessible surface: 443.745	Positive charged surface: 222.047	Negative charged surface: 221.698	Volume: 217
Hydrophobic surface: 261.351	Hydrophilic surface: 182.394

Pharmacophoric Properties
Hydrogen bond donors: 1	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.