MMsINC Database Search


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MMsINC code: MMs00065901

Type: Ionized
Formula: C₁₆H₁₉N₂O₄-

SMILES:

O=C1NCC(CC1)(CCC(=O)NCc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H20N2O4/c19-13(17-10-12-4-2-1-3-5-12)6-8-16(15(21)22)9-7-14(20)18-11-16/h1-5H,6-11H2,(H,17,19)(H,18,20)(H,21,22)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1523 kcal/mol

Physical Properties
Molecular Weight: 303.338 g/mol	logS: -1.90713	SlogP: -0.0043	Reactive groups: 0

Topological Properties
Globularity: 0.0838569	Sterimol/B1: 3.7598	Sterimol/B2: 3.9026	Sterimol/B3: 4.69661
Sterimol/B4: 5.47233	Sterimol/L: 16.1437

Surface and Volume Properties
Accessible surface: 558.297	Positive charged surface: 333.154	Negative charged surface: 225.142	Volume: 289
Hydrophobic surface: 358.658	Hydrophilic surface: 199.639

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:

MMs00065900
ASINEX-ZINC00053602