MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00016713

Type: Ionized
Formula: C₁₅H₁₈NO₄-

SMILES:

O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)[O-])cccc2

InChI:

InChI=1/C15H19NO4/c1-15(2,3)20-14(19)16-9-11-7-5-4-6-10(11)8-12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4891 kcal/mol

Physical Properties
Molecular Weight: 276.312 g/mol	logS: -2.92363	SlogP: 1.36467	Reactive groups: 0

Topological Properties
Globularity: 0.117888	Sterimol/B1: 1.969	Sterimol/B2: 4.22691	Sterimol/B3: 5.37297
Sterimol/B4: 6.33105	Sterimol/L: 13.7615

Surface and Volume Properties
Accessible surface: 508.413	Positive charged surface: 305.232	Negative charged surface: 203.181	Volume: 266.625
Hydrophobic surface: 364.994	Hydrophilic surface: 143.419

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00016712
ACROSORGANICS-ZINC04208809