MMsINC Database Search


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MMsINC code: MMs02452448

Type: Neutral
Formula: C₁₄H₂₀O₇

SMILES:

O1C(C(O)CO)C(O)C(O)C(O)C1OCc1ccccc1

InChI:

InChI=1/C14H20O7/c15-6-9(16)13-11(18)10(17)12(19)14(21-13)20-7-8-4-2-1-3-5-8/h1-5,9-19H,6-7H2/t9-,10-,11+,12+,13+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9177 kcal/mol

Physical Properties
Molecular Weight: 300.307 g/mol	logS: -0.66059	SlogP: -1.3696	Reactive groups: 0

Topological Properties
Globularity: 0.16223	Sterimol/B1: 2.70615	Sterimol/B2: 4.60209	Sterimol/B3: 5.6265
Sterimol/B4: 5.71784	Sterimol/L: 13.1275

Surface and Volume Properties
Accessible surface: 515.051	Positive charged surface: 350.938	Negative charged surface: 164.113	Volume: 272.75
Hydrophobic surface: 301.637	Hydrophilic surface: 213.414

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.