MMsINC Database Search


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MMsINC code: MMs03807625

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O1c2c(cccc2)C(O)=C(CCCOc2ccccc2)C1=O

InChI:

InChI=1/C18H16O4/c19-17-14-9-4-5-11-16(14)22-18(20)15(17)10-6-12-21-13-7-2-1-3-8-13/h1-5,7-9,11,19H,6,10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.484 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.38308	SlogP: 3.7339	Reactive groups: 0

Topological Properties
Globularity: 0.051258	Sterimol/B1: 3.46844	Sterimol/B2: 3.55812	Sterimol/B3: 3.97121
Sterimol/B4: 5.00772	Sterimol/L: 18.5368

Surface and Volume Properties
Accessible surface: 550.489	Positive charged surface: 312.986	Negative charged surface: 237.503	Volume: 283.125
Hydrophobic surface: 459.262	Hydrophilic surface: 91.227

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.