MMsINC Database Search


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MMsINC code: MMs02365868

Type: Ionized
Formula: C₁₂H₁₁ClN₂O₅-2

SMILES:

Clc1cc(N)ccc1C(=O)NC(CCC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C12H13ClN2O5/c13-8-5-6(14)1-2-7(8)11(18)15-9(12(19)20)3-4-10(16)17/h1-2,5,9H,3-4,14H2,(H,15,18)(H,16,17)(H,19,20)/p-2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5312 kcal/mol

Physical Properties
Molecular Weight: 298.682 g/mol	logS: -2.58245	SlogP: -1.6994	Reactive groups: 0

Topological Properties
Globularity: 0.107959	Sterimol/B1: 3.34234	Sterimol/B2: 3.7728	Sterimol/B3: 4.73309
Sterimol/B4: 5.91552	Sterimol/L: 13.5343

Surface and Volume Properties
Accessible surface: 495.338	Positive charged surface: 221.299	Negative charged surface: 274.04	Volume: 246
Hydrophobic surface: 222.431	Hydrophilic surface: 272.907

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02365867
NCID-ZINC01758259