MMsINC Database Search


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

MMsINC code: MMs03886651

Type: Ionized
Formula: C₁₄H₂₂NO₄-

SMILES:

O(C(C)(C)C)C(=O)N1C2C(CC1C(=O)[O-])CCCC2

InChI:

InChI=1/C14H23NO4/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/p-1/t9-,10+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0641 kcal/mol

Physical Properties
Molecular Weight: 268.333 g/mol	logS: -2.66817	SlogP: 1.3045	Reactive groups: 0

Topological Properties
Globularity: 0.108745	Sterimol/B1: 2.74597	Sterimol/B2: 3.04278	Sterimol/B3: 4.90522
Sterimol/B4: 6.54554	Sterimol/L: 13.697

Surface and Volume Properties
Accessible surface: 485.2	Positive charged surface: 338.819	Negative charged surface: 146.382	Volume: 263.875
Hydrophobic surface: 358.4	Hydrophilic surface: 126.8

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs03886650
PUBCHEM-ZINC06882700