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MMsINC code: MMs03039041

Type: Neutral
Formula: C₁₀H₁₂ClNO₄

SMILES:

Clc1cc(C(N)C(O)=O)c(OC)cc1OC

InChI:

InChI=1/C10H12ClNO4/c1-15-7-4-8(16-2)6(11)3-5(7)9(12)10(13)14/h3-4,9H,12H2,1-2H3,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5836 kcal/mol

Physical Properties
Molecular Weight: 245.662 g/mol	logS: -1.88069	SlogP: 1.5371	Reactive groups: 0

Topological Properties
Globularity: 0.117192	Sterimol/B1: 2.49471	Sterimol/B2: 2.71838	Sterimol/B3: 3.9488
Sterimol/B4: 8.61749	Sterimol/L: 11.8595

Surface and Volume Properties
Accessible surface: 437.709	Positive charged surface: 287.803	Negative charged surface: 149.907	Volume: 209.25
Hydrophobic surface: 291.942	Hydrophilic surface: 145.767

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03039042
PUBCHEM-ZINC03676899