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MMsINC code: MMs00473843

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₃

SMILES:

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

InChI:

InChI=1/C16H19ClN2O3/c1-4-9(2)14(16(21)22)18-15(20)13-8-10-7-11(17)5-6-12(10)19(13)3/h5-9,14H,4H2,1-3H3,(H,18,20)(H,21,22)/t9-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2957 kcal/mol

Physical Properties
Molecular Weight: 322.792 g/mol	logS: -3.84394	SlogP: 3.42	Reactive groups: 0

Topological Properties
Globularity: 0.098406	Sterimol/B1: 2.38371	Sterimol/B2: 3.4044	Sterimol/B3: 5.49546
Sterimol/B4: 6.53679	Sterimol/L: 15.1526

Surface and Volume Properties
Accessible surface: 566.269	Positive charged surface: 305.806	Negative charged surface: 254.493	Volume: 299.5
Hydrophobic surface: 415.168	Hydrophilic surface: 151.101

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00473844
AURORAFEINCHEMIE-ZINC05324593