MMsINC Database Search


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MMsINC code: MMs00013911

Type: Ionized
Formula: C₁₄H₁₇ClNO₄-

SMILES:

Clc1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(=O)[O-]

InChI:

InChI=1/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7952 kcal/mol

Physical Properties
Molecular Weight: 298.746 g/mol	logS: -3.64151	SlogP: 1.52567	Reactive groups: 0

Topological Properties
Globularity: 0.17991	Sterimol/B1: 2.22478	Sterimol/B2: 5.18662	Sterimol/B3: 5.74257
Sterimol/B4: 6.98347	Sterimol/L: 11.4803

Surface and Volume Properties
Accessible surface: 511.373	Positive charged surface: 271.724	Negative charged surface: 239.649	Volume: 275.375
Hydrophobic surface: 350.705	Hydrophilic surface: 160.668

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00013910
ACROSORGANICS-ZINC02522583