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MMsINC code: MMs02344136

Type: Neutral
Formula: C₉H₁₀ClNO₃

SMILES:

ClCCNc1cc(O)c(cc1)C(O)=O

InChI:

InChI=1/C9H10ClNO3/c10-3-4-11-6-1-2-7(9(13)14)8(12)5-6/h1-2,5,11-12H,3-4H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7606 kcal/mol

Physical Properties
Molecular Weight: 215.636 g/mol	logS: -1.55407	SlogP: 1.7411	Reactive groups: 1

Topological Properties
Globularity: 0.0170336	Sterimol/B1: 2.40594	Sterimol/B2: 2.41386	Sterimol/B3: 2.76045
Sterimol/B4: 4.93111	Sterimol/L: 13.8331

Surface and Volume Properties
Accessible surface: 405.01	Positive charged surface: 227.984	Negative charged surface: 177.026	Volume: 185.375
Hydrophobic surface: 181.525	Hydrophilic surface: 223.485

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02344137
NCID-ZINC01718882