MMsINC Database Search


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

MMsINC code: MMs02440138

Type: Ionized
Formula: C₁₂H₁₆O₆-2

SMILES:

OC(=O)C(CCC(=O)[O-])C1CCCC1(C(=O)[O-])C

InChI:

InChI=1/C12H18O6/c1-12(11(17)18)6-2-3-8(12)7(10(15)16)4-5-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)/p-2/t7-,8+,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9871 kcal/mol

Physical Properties
Molecular Weight: 256.254 g/mol	logS: -1.35476	SlogP: -1.2264	Reactive groups: 0

Topological Properties
Globularity: 0.203463	Sterimol/B1: 2.24543	Sterimol/B2: 4.12867	Sterimol/B3: 4.21294
Sterimol/B4: 5.6763	Sterimol/L: 12.7871

Surface and Volume Properties
Accessible surface: 435.829	Positive charged surface: 248.519	Negative charged surface: 187.31	Volume: 230.75
Hydrophobic surface: 204.15	Hydrophilic surface: 231.679

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs02440137
NCID-ZINC05103789