MMsINC Database Search


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MMsINC code: MMs02553395

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O(C)c1cc(OC)cc(OC)c1C(=O)CCc1ccccc1

InChI:

InChI=1/C18H20O4/c1-20-14-11-16(21-2)18(17(12-14)22-3)15(19)10-9-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1688 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -3.55222	SlogP: 3.52787	Reactive groups: 0

Topological Properties
Globularity: 0.0540745	Sterimol/B1: 2.22133	Sterimol/B2: 3.61758	Sterimol/B3: 3.61823
Sterimol/B4: 8.69286	Sterimol/L: 15.9479

Surface and Volume Properties
Accessible surface: 570.747	Positive charged surface: 431.007	Negative charged surface: 139.74	Volume: 300.375
Hydrophobic surface: 529.182	Hydrophilic surface: 41.565

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.