MMsINC Database Search


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MMsINC code: MMs00745511

Type: Neutral
Formula: C₁₉H₂₂O₆

SMILES:

O(CCOCCOc1ccc(cc1)C(O)=O)c1ccccc1OCC

InChI:

InChI=1/C19H22O6/c1-2-23-17-5-3-4-6-18(17)25-14-12-22-11-13-24-16-9-7-15(8-10-16)19(20)21/h3-10H,2,11-14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7827 kcal/mol

Physical Properties
Molecular Weight: 346.379 g/mol	logS: -3.76961	SlogP: 3.2579	Reactive groups: 0

Topological Properties
Globularity: 0.13649	Sterimol/B1: 2.48135	Sterimol/B2: 2.85816	Sterimol/B3: 6.27267
Sterimol/B4: 8.81841	Sterimol/L: 17.4139

Surface and Volume Properties
Accessible surface: 676.32	Positive charged surface: 459.221	Negative charged surface: 217.098	Volume: 334.5
Hydrophobic surface: 535.393	Hydrophilic surface: 140.927

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00745512
CHEMBRIDGE-ZINC02984361