MMsINC Database Search


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MMsINC code: MMs01552726

Type: Neutral
Formula: C₁₀H₁₀ClNO₄

SMILES:

Clc1cc(C(OC(C(=O)N)C)=O)c(O)cc1

InChI:

InChI=1/C10H10ClNO4/c1-5(9(12)14)16-10(15)7-4-6(11)2-3-8(7)13/h2-5,13H,1H3,(H2,12,14)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0642 kcal/mol

Physical Properties
Molecular Weight: 243.646 g/mol	logS: -2.74472	SlogP: 1.0762	Reactive groups: 0

Topological Properties
Globularity: 0.0673384	Sterimol/B1: 2.10637	Sterimol/B2: 3.63714	Sterimol/B3: 4.1981
Sterimol/B4: 5.88576	Sterimol/L: 13.0575

Surface and Volume Properties
Accessible surface: 441.517	Positive charged surface: 227.252	Negative charged surface: 214.265	Volume: 204.625
Hydrophobic surface: 247.573	Hydrophilic surface: 193.944

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.