MMsINC Database Search


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MMsINC code: MMs02986857

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O1c2cc(C(C)c3ccc(OC)cc3)c(OCCO)cc2OC1

InChI:

InChI=1/C18H20O5/c1-12(13-3-5-14(20-2)6-4-13)15-9-17-18(23-11-22-17)10-16(15)21-8-7-19/h3-6,9-10,12,19H,7-8,11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.728 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -3.55635	SlogP: 2.9468	Reactive groups: 0

Topological Properties
Globularity: 0.162801	Sterimol/B1: 2.03572	Sterimol/B2: 6.03337	Sterimol/B3: 6.11407
Sterimol/B4: 6.8167	Sterimol/L: 14.5723

Surface and Volume Properties
Accessible surface: 566.684	Positive charged surface: 424.464	Negative charged surface: 142.22	Volume: 302.875
Hydrophobic surface: 434.107	Hydrophilic surface: 132.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.