MMsINC Database Search


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MMsINC code: MMs02515637

Type: Neutral
Formula: C₁₆H₂₀O₇

SMILES:

O(C)c1c2c(CC(C(OC)=O)C(C(OC)=O)C2O)c(OC)cc1

InChI:

InChI=1/C16H20O7/c1-20-10-5-6-11(21-2)12-8(10)7-9(15(18)22-3)13(14(12)17)16(19)23-4/h5-6,9,13-14,17H,7H2,1-4H3/t9-,13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6127 kcal/mol

Physical Properties
Molecular Weight: 324.329 g/mol	logS: -1.76983	SlogP: 0.96717	Reactive groups: 0

Topological Properties
Globularity: 0.208583	Sterimol/B1: 2.39689	Sterimol/B2: 3.84303	Sterimol/B3: 4.60294
Sterimol/B4: 8.95153	Sterimol/L: 13.5186

Surface and Volume Properties
Accessible surface: 553.915	Positive charged surface: 476.04	Negative charged surface: 77.875	Volume: 290.75
Hydrophobic surface: 473.442	Hydrophilic surface: 80.473

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: no related molecules available.