MMsINC Database Search


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

MMsINC code: MMs02486397

Type: Ionized
Formula: C₁₁H₁₅O₄-

SMILES:

OC1C2(CCC(C2(C)C)C1=O)CC(=O)[O-]

InChI:

InChI=1/C11H16O4/c1-10(2)6-3-4-11(10,5-7(12)13)9(15)8(6)14/h6,9,15H,3-5H2,1-2H3,(H,12,13)/p-1/t6-,9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1946 kcal/mol

Physical Properties
Molecular Weight: 211.237 g/mol	logS: -1.49836	SlogP: -0.5074	Reactive groups: 0

Topological Properties
Globularity: 0.677286	Sterimol/B1: 2.01195	Sterimol/B2: 3.58591	Sterimol/B3: 5.27395
Sterimol/B4: 5.71144	Sterimol/L: 9.9345

Surface and Volume Properties
Accessible surface: 376.917	Positive charged surface: 225.168	Negative charged surface: 151.749	Volume: 197.5
Hydrophobic surface: 194.701	Hydrophilic surface: 182.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02486396
NCID-ZINC05699811