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MMsINC code: MMs00927270

Type: Ionized
Formula: C₁₇H₂₀ClN₂O₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9605 kcal/mol

Physical Properties
Molecular Weight: 335.811 g/mol	logS: -4.26486	SlogP: 2.37587	Reactive groups: 0

Topological Properties
Globularity: 0.0946159	Sterimol/B1: 3.2743	Sterimol/B2: 3.63311	Sterimol/B3: 4.27493
Sterimol/B4: 7.9368	Sterimol/L: 15.0667

Surface and Volume Properties
Accessible surface: 586.907	Positive charged surface: 328.957	Negative charged surface: 255.072	Volume: 314.25
Hydrophobic surface: 426.474	Hydrophilic surface: 160.433

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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Parent related molecule:

MMs00927269
CHEMDIV-ZINC04111764