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MMsINC code: MMs01535060

Type: Ionized
Formula: C₁₆H₁₇N₂O₄-

SMILES:

O=C1N(CC(C)C)C2(N(c3c1cccc3)C(=O)CC2)C(=O)[O-]

InChI:

InChI=1/C16H18N2O4/c1-10(2)9-17-14(20)11-5-3-4-6-12(11)18-13(19)7-8-16(17,18)15(21)22/h3-6,10H,7-9H2,1-2H3,(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1006 kcal/mol

Physical Properties
Molecular Weight: 301.322 g/mol	logS: -2.94549	SlogP: 0.3714	Reactive groups: 0

Topological Properties
Globularity: 0.116306	Sterimol/B1: 2.70928	Sterimol/B2: 4.50771	Sterimol/B3: 4.61403
Sterimol/B4: 5.93569	Sterimol/L: 13.6436

Surface and Volume Properties
Accessible surface: 482.877	Positive charged surface: 274.181	Negative charged surface: 208.697	Volume: 279.25
Hydrophobic surface: 331.251	Hydrophilic surface: 151.626

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01535059
ENAMINE-ZINC04218166