MMsINC Database Search


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MMsINC code: MMs02863420

Type: Neutral
Formula: C₁₅H₂₂O₅

SMILES:

O(C)c1cc(cc(OC)c1O)C(OC(CC(C)C)C)=O

InChI:

InChI=1/C15H22O5/c1-9(2)6-10(3)20-15(17)11-7-12(18-4)14(16)13(8-11)19-5/h7-10,16H,6H2,1-5H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8694 kcal/mol

Physical Properties
Molecular Weight: 282.336 g/mol	logS: -3.39205	SlogP: 3.0008	Reactive groups: 0

Topological Properties
Globularity: 0.14451	Sterimol/B1: 2.89192	Sterimol/B2: 5.15665	Sterimol/B3: 5.78441
Sterimol/B4: 5.87916	Sterimol/L: 13.983

Surface and Volume Properties
Accessible surface: 549.821	Positive charged surface: 415.61	Negative charged surface: 134.212	Volume: 283
Hydrophobic surface: 400.446	Hydrophilic surface: 149.375

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.