MMsINC Database Search


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MMsINC code: MMs02361120

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0327 kcal/mol

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

Topological Properties
Globularity: 0.149002	Sterimol/B1: 2.55822	Sterimol/B2: 3.49696	Sterimol/B3: 6.24417
Sterimol/B4: 7.42118	Sterimol/L: 13.993

Surface and Volume Properties
Accessible surface: 553.939	Positive charged surface: 418.112	Negative charged surface: 135.828	Volume: 281.5
Hydrophobic surface: 403.05	Hydrophilic surface: 150.889

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.