MMsINC Database Search


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MMsINC code: MMs00507309

Type: Neutral
Formula: C₁₉H₂₂O₇

SMILES:

O(C)c1ccc(cc1)C1C(C(OCC)=O)C(=O)CC(=O)C1C(OCC)=O

InChI:

InChI=1/C19H22O7/c1-4-25-18(22)16-13(20)10-14(21)17(19(23)26-5-2)15(16)11-6-8-12(24-3)9-7-11/h6-9,15-17H,4-5,10H2,1-3H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7125 kcal/mol

Physical Properties
Molecular Weight: 362.378 g/mol	logS: -3.02203	SlogP: 1.6793	Reactive groups: 0

Topological Properties
Globularity: 0.148006	Sterimol/B1: 2.08322	Sterimol/B2: 3.85251	Sterimol/B3: 4.97522
Sterimol/B4: 10.7751	Sterimol/L: 16.0865

Surface and Volume Properties
Accessible surface: 609.426	Positive charged surface: 424.402	Negative charged surface: 185.024	Volume: 332.375
Hydrophobic surface: 452.039	Hydrophilic surface: 157.387

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

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CHEMBLOCK-ZINC00710651