MMsINC Database Search


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MMsINC code: MMs00745956

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O(CCOc1ccc(cc1OC)C=O)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0066 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -3.97086	SlogP: 3.58234	Reactive groups: 1

Topological Properties
Globularity: 0.0834992	Sterimol/B1: 2.44836	Sterimol/B2: 2.7612	Sterimol/B3: 5.66278
Sterimol/B4: 6.07837	Sterimol/L: 17.0887

Surface and Volume Properties
Accessible surface: 590.046	Positive charged surface: 408.753	Negative charged surface: 181.294	Volume: 301.5
Hydrophobic surface: 516.79	Hydrophilic surface: 73.256

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.