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MMsINC code: MMs00967480

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₃

SMILES:

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

InChI:

InChI=1/C15H17ClN2O3/c1-2-3-6-17-13(19)8-11-10-7-9(16)4-5-12(10)18-14(11)15(20)21/h4-5,7,18H,2-3,6,8H2,1H3,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1971 kcal/mol

Physical Properties
Molecular Weight: 308.765 g/mol	logS: -3.78319	SlogP: 2.97827	Reactive groups: 0

Topological Properties
Globularity: 0.0483405	Sterimol/B1: 2.88091	Sterimol/B2: 3.54319	Sterimol/B3: 6.00609
Sterimol/B4: 6.73028	Sterimol/L: 16.224

Surface and Volume Properties
Accessible surface: 558.098	Positive charged surface: 330.058	Negative charged surface: 224.594	Volume: 282.5
Hydrophobic surface: 382.274	Hydrophilic surface: 175.824

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

MMs00967481
CHEMDIV-ZINC04920330