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MMsINC code: MMs00927269

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₃

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)N(CCCC)CC)cc1

InChI:

InChI=1/C17H21ClN2O3/c1-3-5-8-20(4-2)15(21)10-13-12-9-11(18)6-7-14(12)19-16(13)17(22)23/h6-7,9,19H,3-5,8,10H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1304 kcal/mol

Physical Properties
Molecular Weight: 336.819 g/mol	logS: -4.00441	SlogP: 3.71057	Reactive groups: 0

Topological Properties
Globularity: 0.136876	Sterimol/B1: 2.96132	Sterimol/B2: 3.8498	Sterimol/B3: 4.841
Sterimol/B4: 8.00714	Sterimol/L: 14.3501

Surface and Volume Properties
Accessible surface: 588.704	Positive charged surface: 349.377	Negative charged surface: 235.451	Volume: 317.625
Hydrophobic surface: 420.907	Hydrophilic surface: 167.797

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00927270
CHEMDIV-ZINC04111764