MMsINC Database Search


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MMsINC code: MMs00471247

Type: Neutral
Formula: C₁₂H₁₆O₆

SMILES:

O=C1CC(CC(=O)C1C(CC(O)=O)C(O)=O)(C)C

InChI:

InChI=1/C12H16O6/c1-12(2)4-7(13)10(8(14)5-12)6(11(17)18)3-9(15)16/h6,10H,3-5H2,1-2H3,(H,15,16)(H,17,18)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8448 kcal/mol

Physical Properties
Molecular Weight: 256.254 g/mol	logS: -0.78469	SlogP: 0.7363	Reactive groups: 0

Topological Properties
Globularity: 0.113298	Sterimol/B1: 1.99389	Sterimol/B2: 3.52562	Sterimol/B3: 4.43055
Sterimol/B4: 4.7883	Sterimol/L: 13.0439

Surface and Volume Properties
Accessible surface: 433.663	Positive charged surface: 271.894	Negative charged surface: 161.769	Volume: 224.75
Hydrophobic surface: 195.453	Hydrophilic surface: 238.21

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00471250
AURORAFEINCHEMIE-ZINC04816154