MMsINC Database Search


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MMsINC code: MMs00745912

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O(CCCOc1ccc(cc1OC)C=O)c1ccccc1C

InChI:

InChI=1/C18H20O4/c1-14-6-3-4-7-16(14)21-10-5-11-22-17-9-8-15(13-19)12-18(17)20-2/h3-4,6-9,12-13H,5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9766 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -3.69871	SlogP: 3.66402	Reactive groups: 1

Topological Properties
Globularity: 0.00831248	Sterimol/B1: 2.38899	Sterimol/B2: 2.5128	Sterimol/B3: 3.14802
Sterimol/B4: 7.15048	Sterimol/L: 18.2777

Surface and Volume Properties
Accessible surface: 597.681	Positive charged surface: 410.316	Negative charged surface: 187.365	Volume: 300.875
Hydrophobic surface: 519.401	Hydrophilic surface: 78.28

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.