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MMsINC code: MMs00500017

Type: Ionized
Formula: C₁₆H₁₉ClNO₃-

SMILES:

Clc1ccc(cc1)C(NC(=O)C1CCCCC1)CC(=O)[O-]

InChI:

InChI=1/C16H20ClNO3/c17-13-8-6-11(7-9-13)14(10-15(19)20)18-16(21)12-4-2-1-3-5-12/h6-9,12,14H,1-5,10H2,(H,18,21)(H,19,20)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3991 kcal/mol

Physical Properties
Molecular Weight: 308.785 g/mol	logS: -4.25803	SlogP: 2.3131	Reactive groups: 0

Topological Properties
Globularity: 0.0927901	Sterimol/B1: 2.40677	Sterimol/B2: 4.64298	Sterimol/B3: 4.74936
Sterimol/B4: 6.13594	Sterimol/L: 14.4602

Surface and Volume Properties
Accessible surface: 551.371	Positive charged surface: 305.553	Negative charged surface: 245.817	Volume: 289.25
Hydrophobic surface: 433.184	Hydrophilic surface: 118.187

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:

MMs00500016
CHEMBLOCK-ZINC00117207