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MMsINC code: MMs00087835

Type: Neutral
Formula: C₁₂H₁₂ClNO₄

SMILES:

Clc1cc(N2CC(CC2=O)C(O)=O)ccc1OC

InChI:

InChI=1/C12H12ClNO4/c1-18-10-3-2-8(5-9(10)13)14-6-7(12(16)17)4-11(14)15/h2-3,5,7H,4,6H2,1H3,(H,16,17)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1031 kcal/mol

Physical Properties
Molecular Weight: 269.684 g/mol	logS: -2.04873	SlogP: 1.7861	Reactive groups: 0

Topological Properties
Globularity: 0.0232624	Sterimol/B1: 2.56366	Sterimol/B2: 2.87093	Sterimol/B3: 3.10541
Sterimol/B4: 6.03609	Sterimol/L: 15.3088

Surface and Volume Properties
Accessible surface: 461.188	Positive charged surface: 269.616	Negative charged surface: 191.572	Volume: 229.375
Hydrophobic surface: 327.422	Hydrophilic surface: 133.766

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00087836
ASINEX-ZINC00186998