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MMsINC code: MMs02357263

Type: Neutral
Formula: C₁₂H₁₀ClNO₃

SMILES:

Clc1c2N(C=C(C(O)=O)C(=O)c2ccc1)CC

InChI:

InChI=1/C12H10ClNO3/c1-2-14-6-8(12(16)17)11(15)7-4-3-5-9(13)10(7)14/h3-6H,2H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.957 kcal/mol

Physical Properties
Molecular Weight: 251.669 g/mol	logS: -3.10554	SlogP: 2.3311	Reactive groups: 1

Topological Properties
Globularity: 0.0550292	Sterimol/B1: 2.19773	Sterimol/B2: 2.33862	Sterimol/B3: 3.53108
Sterimol/B4: 7.79545	Sterimol/L: 11.8307

Surface and Volume Properties
Accessible surface: 418.723	Positive charged surface: 229.44	Negative charged surface: 189.283	Volume: 212
Hydrophobic surface: 260.195	Hydrophilic surface: 158.528

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02357264
NCID-ZINC01735139