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MMsINC code: MMs02844542

Type: Ionized
Formula: C₁₄H₁₇ClNO₄-

SMILES:

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

InChI:

InChI=1/C14H18ClNO4/c1-9(2)8-20-14(19)16-12(13(17)18)7-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,16,19)(H,17,18)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.912 kcal/mol

Physical Properties
Molecular Weight: 298.746 g/mol	logS: -3.39063	SlogP: 1.38317	Reactive groups: 0

Topological Properties
Globularity: 0.0917684	Sterimol/B1: 3.1781	Sterimol/B2: 3.75932	Sterimol/B3: 5.30973
Sterimol/B4: 7.32449	Sterimol/L: 12.7642

Surface and Volume Properties
Accessible surface: 541.469	Positive charged surface: 294.694	Negative charged surface: 246.775	Volume: 278.25
Hydrophobic surface: 382.438	Hydrophilic surface: 159.031

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

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Parent related molecule:

MMs02844541
PUBCHEM-ZINC02002739