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MMsINC code: MMs00140778

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3207 kcal/mol

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

Topological Properties
Globularity: 0.433472	Sterimol/B1: 2.55197	Sterimol/B2: 4.72225	Sterimol/B3: 4.72819
Sterimol/B4: 8.66209	Sterimol/L: 11.4547

Surface and Volume Properties
Accessible surface: 527.617	Positive charged surface: 289.332	Negative charged surface: 238.284	Volume: 306.75
Hydrophobic surface: 422.474	Hydrophilic surface: 105.143

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

MMs00140779
ASINEX-ZINC00612664