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MMsINC code: MMs00453251

Type: Ionized
Formula: C₁₈H₁₈ClN₂O₃-

SMILES:

Clc1ccc(cc1)CCNC(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C18H19ClN2O3/c19-15-8-6-13(7-9-15)10-11-20-18(24)21-16(17(22)23)12-14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,22,23)(H2,20,21,24)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6656 kcal/mol

Physical Properties
Molecular Weight: 345.806 g/mol	logS: -4.25365	SlogP: 1.54284	Reactive groups: 1

Topological Properties
Globularity: 0.0846243	Sterimol/B1: 2.51175	Sterimol/B2: 3.51192	Sterimol/B3: 4.00726
Sterimol/B4: 9.03343	Sterimol/L: 16.2674

Surface and Volume Properties
Accessible surface: 609.821	Positive charged surface: 316.917	Negative charged surface: 292.904	Volume: 322.75
Hydrophobic surface: 482.932	Hydrophilic surface: 126.889

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00453250
AURORAFEINCHEMIE-ZINC02414471