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MMsINC code: MMs00473844

Type: Ionized
Formula: C₁₆H₁₈ClN₂O₃-

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)/p-1/t9-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.76 kcal/mol

Physical Properties
Molecular Weight: 321.784 g/mol	logS: -4.10439	SlogP: 2.0853	Reactive groups: 0

Topological Properties
Globularity: 0.110618	Sterimol/B1: 2.40794	Sterimol/B2: 2.959	Sterimol/B3: 5.8705
Sterimol/B4: 6.12169	Sterimol/L: 15.4969

Surface and Volume Properties
Accessible surface: 549.787	Positive charged surface: 287.671	Negative charged surface: 256.642	Volume: 301
Hydrophobic surface: 408.606	Hydrophilic surface: 141.181

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

MMs00473843
AURORAFEINCHEMIE-ZINC05324593