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MMsINC code: MMs03433258

Type: Neutral
Formula: C₁₆H₂₁ClN₂O₃

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)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6675 kcal/mol

Physical Properties
Molecular Weight: 324.808 g/mol	logS: -3.63497	SlogP: 2.96757	Reactive groups: 1

Topological Properties
Globularity: 0.103305	Sterimol/B1: 2.35117	Sterimol/B2: 4.82928	Sterimol/B3: 5.75539
Sterimol/B4: 7.23526	Sterimol/L: 13.7951

Surface and Volume Properties
Accessible surface: 574.231	Positive charged surface: 345.74	Negative charged surface: 228.492	Volume: 304
Hydrophobic surface: 444.965	Hydrophilic surface: 129.266

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03433259
PUBCHEM-ZINC05895066