MMsINC Database Search


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MMsINC code: MMs03232625

Type: Neutral
Formula: C₁₆H₂₂O₅

SMILES:

Oc1ccccc1C(C(OC(C)C)=O)(C(OC(C)C)=O)C

InChI:

InChI=1/C16H22O5/c1-10(2)20-14(18)16(5,15(19)21-11(3)4)12-8-6-7-9-13(12)17/h6-11,17H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4074 kcal/mol

Physical Properties
Molecular Weight: 294.347 g/mol	logS: -3.25947	SlogP: 2.5531	Reactive groups: 0

Topological Properties
Globularity: 0.134767	Sterimol/B1: 2.24289	Sterimol/B2: 4.03359	Sterimol/B3: 5.29623
Sterimol/B4: 6.9156	Sterimol/L: 14.0576

Surface and Volume Properties
Accessible surface: 533.004	Positive charged surface: 343.214	Negative charged surface: 189.79	Volume: 291.5
Hydrophobic surface: 381.677	Hydrophilic surface: 151.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.