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MMsINC code: MMs00939719

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)NC2CCCC2)cc1

InChI:

InChI=1/C16H17ClN2O3/c17-9-5-6-13-11(7-9)12(15(19-13)16(21)22)8-14(20)18-10-3-1-2-4-10/h5-7,10,19H,1-4,8H2,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0905 kcal/mol

Physical Properties
Molecular Weight: 320.776 g/mol	logS: -3.69491	SlogP: 3.12077	Reactive groups: 0

Topological Properties
Globularity: 0.0628275	Sterimol/B1: 2.98367	Sterimol/B2: 3.77804	Sterimol/B3: 4.12269
Sterimol/B4: 8.62558	Sterimol/L: 14.9129

Surface and Volume Properties
Accessible surface: 552.618	Positive charged surface: 324.746	Negative charged surface: 224.291	Volume: 289.375
Hydrophobic surface: 410.132	Hydrophilic surface: 142.486

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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

MMs00939720
CHEMDIV-ZINC04652878