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MMsINC code: MMs03433259

Type: Ionized
Formula: C₁₆H₂₀ClN₂O₃-

SMILES:

Clc1ccc(cc1)CC(NC(=O)NC1CCCCC1)C(=O)[O-]

InChI:

InChI=1/C16H21ClN2O3/c17-12-8-6-11(7-9-12)10-14(15(20)21)19-16(22)18-13-4-2-1-3-5-13/h6-9,13-14H,1-5,10H2,(H,20,21)(H2,18,19,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4977 kcal/mol

Physical Properties
Molecular Weight: 323.8 g/mol	logS: -3.89542	SlogP: 1.63287	Reactive groups: 1

Topological Properties
Globularity: 0.0907965	Sterimol/B1: 2.34645	Sterimol/B2: 4.5794	Sterimol/B3: 5.69527
Sterimol/B4: 7.02323	Sterimol/L: 13.4662

Surface and Volume Properties
Accessible surface: 550.898	Positive charged surface: 325.31	Negative charged surface: 225.588	Volume: 303.25
Hydrophobic surface: 421.714	Hydrophilic surface: 129.184

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

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Parent related molecule:

MMs03433258
PUBCHEM-ZINC05895066