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MMsINC code: MMs00279550

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N1CCCCC1C(O)=O

InChI:

InChI=1/C17H17ClN2O4/c1-10-14(15(19-24-10)11-6-2-3-7-12(11)18)16(21)20-9-5-4-8-13(20)17(22)23/h2-3,6-7,13H,4-5,8-9H2,1H3,(H,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.19 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -4.26422	SlogP: 3.38272	Reactive groups: 0

Topological Properties
Globularity: 0.326348	Sterimol/B1: 2.45491	Sterimol/B2: 3.22094	Sterimol/B3: 5.66934
Sterimol/B4: 8.05842	Sterimol/L: 12.3025

Surface and Volume Properties
Accessible surface: 533.281	Positive charged surface: 288.417	Negative charged surface: 244.864	Volume: 305.375
Hydrophobic surface: 428.463	Hydrophilic surface: 104.818

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00279551
ASINEX-ZINC02860465