MMsINC Database Search


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MMsINC code: MMs02418998

Type: Neutral
Formula: C₁₈H₂₂O₅

SMILES:

OC(C(c1ccccc1)c1ccccc1)C(O)C(O)C(O)CO

InChI:

InChI=1/C18H22O5/c19-11-14(20)16(21)18(23)17(22)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-23H,11H2/t14-,16-,17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.739 kcal/mol

Physical Properties
Molecular Weight: 318.369 g/mol	logS: -2.04967	SlogP: 0.2544	Reactive groups: 0

Topological Properties
Globularity: 0.155339	Sterimol/B1: 2.53682	Sterimol/B2: 3.71976	Sterimol/B3: 4.04798
Sterimol/B4: 8.27355	Sterimol/L: 15.4638

Surface and Volume Properties
Accessible surface: 558.244	Positive charged surface: 341.815	Negative charged surface: 216.429	Volume: 305.75
Hydrophobic surface: 391.735	Hydrophilic surface: 166.509

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.