MMsINC Database Search


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MMsINC code: MMs00471249

Type: Ionized
Formula: C₁₂H₁₅O₆-

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)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5676 kcal/mol

Physical Properties
Molecular Weight: 255.246 g/mol	logS: -1.04514	SlogP: -0.5984	Reactive groups: 0

Topological Properties
Globularity: 0.121867	Sterimol/B1: 2.08948	Sterimol/B2: 3.50221	Sterimol/B3: 4.40651
Sterimol/B4: 4.81961	Sterimol/L: 13.3456

Surface and Volume Properties
Accessible surface: 439.398	Positive charged surface: 234.68	Negative charged surface: 204.718	Volume: 224.125
Hydrophobic surface: 199.631	Hydrophilic surface: 239.767

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs00471247
AURORAFEINCHEMIE-ZINC04816154