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MMsINC code: MMs02268464

Type: Neutral
Formula: C₁₃H₁₈O₇

SMILES:

O=C1CC(CCC1(C(OCC)=O)C)C(C(O)=O)C(O)=O

InChI:

InChI=1/C13H18O7/c1-3-20-12(19)13(2)5-4-7(6-8(13)14)9(10(15)16)11(17)18/h7,9H,3-6H2,1-2H3,(H,15,16)(H,17,18)/t7-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6341 kcal/mol

Physical Properties
Molecular Weight: 286.28 g/mol	logS: -1.18776	SlogP: 0.7104	Reactive groups: 0

Topological Properties
Globularity: 0.078857	Sterimol/B1: 3.15471	Sterimol/B2: 3.19779	Sterimol/B3: 3.7409
Sterimol/B4: 5.00667	Sterimol/L: 15.4248

Surface and Volume Properties
Accessible surface: 489.136	Positive charged surface: 314.477	Negative charged surface: 174.659	Volume: 252
Hydrophobic surface: 233.593	Hydrophilic surface: 255.543

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02268465
NCID-ZINC01620202