MMsINC Database Search


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MMsINC code: MMs02440135

Type: Neutral
Formula: C₁₂H₁₈O₆

SMILES:

OC(=O)C1(CCCC1C(CCC(O)=O)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)/t7-,8-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7429 kcal/mol

Physical Properties
Molecular Weight: 258.27 g/mol	logS: -0.83386	SlogP: 1.443	Reactive groups: 0

Topological Properties
Globularity: 0.162453	Sterimol/B1: 2.13596	Sterimol/B2: 3.82693	Sterimol/B3: 5.10127
Sterimol/B4: 5.23025	Sterimol/L: 12.8228

Surface and Volume Properties
Accessible surface: 438.09	Positive charged surface: 295.836	Negative charged surface: 142.254	Volume: 231
Hydrophobic surface: 204.279	Hydrophilic surface: 233.811

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02440136
NCID-ZINC05103788