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MMsINC code: MMs00473398

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₃

SMILES:

Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C15H17ClN2O3/c1-8(2)13(15(20)21)17-14(19)12-7-9-6-10(16)4-5-11(9)18(12)3/h4-8,13H,1-3H3,(H,17,19)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.62 kcal/mol

Physical Properties
Molecular Weight: 308.765 g/mol	logS: -3.32872	SlogP: 3.0299	Reactive groups: 0

Topological Properties
Globularity: 0.0824442	Sterimol/B1: 3.63636	Sterimol/B2: 4.36095	Sterimol/B3: 4.47977
Sterimol/B4: 5.02125	Sterimol/L: 15.6797

Surface and Volume Properties
Accessible surface: 532.752	Positive charged surface: 294.934	Negative charged surface: 232.669	Volume: 281.5
Hydrophobic surface: 388.638	Hydrophilic surface: 144.114

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00473399
AURORAFEINCHEMIE-ZINC05270845