MMsINC Database Search


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MMsINC code: MMs00447551

Type: Ionized
Formula: C₁₁H₁₂ClN₂O₃-

SMILES:

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

InChI:

InChI=1/C11H13ClN2O3/c1-6-3-4-8(5-9(6)12)14-11(17)13-7(2)10(15)16/h3-5,7H,1-2H3,(H,15,16)(H2,13,14,17)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6047 kcal/mol

Physical Properties
Molecular Weight: 255.681 g/mol	logS: -2.90645	SlogP: 0.90832	Reactive groups: 0

Topological Properties
Globularity: 0.0269954	Sterimol/B1: 2.76846	Sterimol/B2: 3.22321	Sterimol/B3: 3.27301
Sterimol/B4: 4.96578	Sterimol/L: 15.2909

Surface and Volume Properties
Accessible surface: 467.053	Positive charged surface: 228.284	Negative charged surface: 238.769	Volume: 226.25
Hydrophobic surface: 308.614	Hydrophilic surface: 158.439

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

MMs00447550
AURORAFEINCHEMIE-ZINC00543006