MMsINC Database Search


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MMsINC code: MMs02452446

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)=108.136 kcal/mol

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

Topological Properties
Globularity: 0.110144	Sterimol/B1: 2.91344	Sterimol/B2: 3.96442	Sterimol/B3: 5.69618
Sterimol/B4: 5.88465	Sterimol/L: 13.9765

Surface and Volume Properties
Accessible surface: 530.156	Positive charged surface: 371.631	Negative charged surface: 158.524	Volume: 271.25
Hydrophobic surface: 330.04	Hydrophilic surface: 200.116

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.