MMsINC Database Search


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MMsINC code: MMs01072776

Type: Neutral
Formula: C₁₅H₁₈O₆

SMILES:

O1C(C(OCC)=O)C(OC1c1ccccc1)C(OCC)=O

InChI:

InChI=1/C15H18O6/c1-3-18-13(16)11-12(14(17)19-4-2)21-15(20-11)10-8-6-5-7-9-10/h5-9,11-12,15H,3-4H2,1-2H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6979 kcal/mol

Physical Properties
Molecular Weight: 294.303 g/mol	logS: -3.14405	SlogP: 1.6909	Reactive groups: 0

Topological Properties
Globularity: 0.0417747	Sterimol/B1: 2.45096	Sterimol/B2: 2.62189	Sterimol/B3: 3.25248
Sterimol/B4: 8.32941	Sterimol/L: 14.8931

Surface and Volume Properties
Accessible surface: 554.409	Positive charged surface: 361.143	Negative charged surface: 193.266	Volume: 275.375
Hydrophobic surface: 425.828	Hydrophilic surface: 128.581

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.