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MMsINC code: MMs01332519

Type: Neutral
Formula: C₁₆H₁₉ClNO₃-

SMILES:

Clc1ccc(NC(=O)CC2(CCCCC2)CC(=O)[O-])cc1

InChI:

InChI=1/C16H20ClNO3/c17-12-4-6-13(7-5-12)18-14(19)10-16(11-15(20)21)8-2-1-3-9-16/h4-7H,1-3,8-11H2,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3098 kcal/mol

Physical Properties
Molecular Weight: 308.785 g/mol	logS: -5.01722	SlogP: 2.7591	Reactive groups: 0

Topological Properties
Globularity: 0.14341	Sterimol/B1: 2.51411	Sterimol/B2: 3.4952	Sterimol/B3: 4.68603
Sterimol/B4: 6.84304	Sterimol/L: 15.6527

Surface and Volume Properties
Accessible surface: 514.892	Positive charged surface: 281.079	Negative charged surface: 233.813	Volume: 289.75
Hydrophobic surface: 422.091	Hydrophilic surface: 92.801

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

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

MMs01332520
ENAMINE-ZINC03254219