MMsINC Database Search


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MMsINC code: MMs00267541

Type: Ionized
Formula: C₁₄H₁₇ClNO₄-

SMILES:

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

InChI:

InChI=1/C14H18ClNO4/c1-3-9(2)20-14(19)16-12(13(17)18)8-10-4-6-11(15)7-5-10/h4-7,9,12H,3,8H2,1-2H3,(H,16,19)(H,17,18)/p-1/t9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1775 kcal/mol

Physical Properties
Molecular Weight: 298.746 g/mol	logS: -3.51607	SlogP: 1.52567	Reactive groups: 0

Topological Properties
Globularity: 0.219554	Sterimol/B1: 2.21695	Sterimol/B2: 5.47455	Sterimol/B3: 5.55681
Sterimol/B4: 6.92868	Sterimol/L: 11.2153

Surface and Volume Properties
Accessible surface: 521.656	Positive charged surface: 278.433	Negative charged surface: 243.223	Volume: 277.125
Hydrophobic surface: 365.333	Hydrophilic surface: 156.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00267540
ASINEX-ZINC02284468