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MMsINC code: MMs00473581

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₃

SMILES:

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

InChI:

InChI=1/C16H19ClN2O3/c1-9(2)6-12(16(21)22)18-15(20)14-8-10-7-11(17)4-5-13(10)19(14)3/h4-5,7-9,12H,6H2,1-3H3,(H,18,20)(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9739 kcal/mol

Physical Properties
Molecular Weight: 322.792 g/mol	logS: -4.15739	SlogP: 3.42	Reactive groups: 0

Topological Properties
Globularity: 0.10936	Sterimol/B1: 2.80271	Sterimol/B2: 3.77702	Sterimol/B3: 4.60929
Sterimol/B4: 6.89197	Sterimol/L: 15.2801

Surface and Volume Properties
Accessible surface: 563.504	Positive charged surface: 310.836	Negative charged surface: 247.516	Volume: 301
Hydrophobic surface: 410.064	Hydrophilic surface: 153.44

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

MMs00473582
AURORAFEINCHEMIE-ZINC05303223