MMsINC Database Search


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MMsINC code: MMs02268460

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6784 kcal/mol

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

Topological Properties
Globularity: 0.167354	Sterimol/B1: 2.15939	Sterimol/B2: 3.32117	Sterimol/B3: 4.47445
Sterimol/B4: 6.495	Sterimol/L: 13.6689

Surface and Volume Properties
Accessible surface: 490.662	Positive charged surface: 315.868	Negative charged surface: 174.794	Volume: 251
Hydrophobic surface: 238.91	Hydrophilic surface: 251.752

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

MMs02268461
NCID-ZINC01620200