MMsINC Database Search


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MMsINC code: MMs02335588

Type: Ionized
Formula: C₁₂H₁₃ClNO₃-

SMILES:

Clc1cc(\C=N\C(C(C)C)C(=O)[O-])c(O)cc1

InChI:

InChI=1/C12H14ClNO3/c1-7(2)11(12(16)17)14-6-8-5-9(13)3-4-10(8)15/h3-7,11,15H,1-2H3,(H,16,17)/p-1/b14-6+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4246 kcal/mol

Physical Properties
Molecular Weight: 254.693 g/mol	logS: -2.84514	SlogP: 1.239	Reactive groups: 0

Topological Properties
Globularity: 0.0782676	Sterimol/B1: 2.30845	Sterimol/B2: 2.49475	Sterimol/B3: 5.00012
Sterimol/B4: 6.26637	Sterimol/L: 14.0988

Surface and Volume Properties
Accessible surface: 453.705	Positive charged surface: 219.725	Negative charged surface: 233.98	Volume: 229.5
Hydrophobic surface: 313.458	Hydrophilic surface: 140.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02335587
NCID-ZINC01707342