MMsINC Database Search


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MMsINC code: MMs02384647

Type: Neutral
Formula: C₁₄H₂₀O₇

SMILES:

O1C(C(O)CO)C(O)C(OC1c1ccccc1)C(O)CO

InChI:

InChI=1/C14H20O7/c15-6-9(17)12-11(19)13(10(18)7-16)21-14(20-12)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)=110.174 kcal/mol

Physical Properties
Molecular Weight: 300.307 g/mol	logS: -0.66059	SlogP: -1.368	Reactive groups: 0

Topological Properties
Globularity: 0.130111	Sterimol/B1: 2.41056	Sterimol/B2: 2.93558	Sterimol/B3: 4.73576
Sterimol/B4: 8.70892	Sterimol/L: 14.0538

Surface and Volume Properties
Accessible surface: 492.779	Positive charged surface: 338.7	Negative charged surface: 154.079	Volume: 267.75
Hydrophobic surface: 273.672	Hydrophilic surface: 219.107

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.