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MMsINC code: MMs01534600

Type: Neutral
Formula: C₁₀H₁₄O₇

SMILES:

o1c(C)c(cc1C(O)C(O)C(O)CO)C(O)=O

InChI:

InChI=1/C10H14O7/c1-4-5(10(15)16)2-7(17-4)9(14)8(13)6(12)3-11/h2,6,8-9,11-14H,3H2,1H3,(H,15,16)/t6-,8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5726 kcal/mol

Physical Properties
Molecular Weight: 246.215 g/mol	logS: -0.58264	SlogP: -0.87078	Reactive groups: 0

Topological Properties
Globularity: 0.0788622	Sterimol/B1: 2.26795	Sterimol/B2: 2.3632	Sterimol/B3: 4.29782
Sterimol/B4: 6.16133	Sterimol/L: 14.1335

Surface and Volume Properties
Accessible surface: 452.688	Positive charged surface: 287.529	Negative charged surface: 165.158	Volume: 211.625
Hydrophobic surface: 198.643	Hydrophilic surface: 254.045

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

MMs01534601
ENAMINE-ZINC04206965