MMsINC Database Search


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MMsINC code: MMs01751708

Type: Ionized
Formula: C₁₈H₁₉N₂O₄-

SMILES:

O(C)c1cc(ccc1)CNC(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C18H20N2O4/c1-24-15-9-5-8-14(10-15)12-19-18(23)20-16(17(21)22)11-13-6-3-2-4-7-13/h2-10,16H,11-12H2,1H3,(H,21,22)(H2,19,20,23)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5048 kcal/mol

Physical Properties
Molecular Weight: 327.36 g/mol	logS: -3.50827	SlogP: 1.12197	Reactive groups: 1

Topological Properties
Globularity: 0.0772321	Sterimol/B1: 3.34571	Sterimol/B2: 3.93134	Sterimol/B3: 5.16258
Sterimol/B4: 6.17175	Sterimol/L: 16.1042

Surface and Volume Properties
Accessible surface: 583.353	Positive charged surface: 358.597	Negative charged surface: 224.755	Volume: 319.25
Hydrophobic surface: 434.636	Hydrophilic surface: 148.717

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01751707
IBS-ZINC00543655