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MMsINC code: MMs00473582

Type: Ionized
Formula: C₁₆H₁₈ClN₂O₃-

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)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9583 kcal/mol

Physical Properties
Molecular Weight: 321.784 g/mol	logS: -4.41784	SlogP: 2.0853	Reactive groups: 0

Topological Properties
Globularity: 0.105046	Sterimol/B1: 2.21967	Sterimol/B2: 3.69481	Sterimol/B3: 5.92038
Sterimol/B4: 6.01592	Sterimol/L: 15.4745

Surface and Volume Properties
Accessible surface: 552.158	Positive charged surface: 291.192	Negative charged surface: 256.043	Volume: 298.625
Hydrophobic surface: 409.979	Hydrophilic surface: 142.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00473581
AURORAFEINCHEMIE-ZINC05303223