MMsINC Database Search


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MMsINC code: MMs03760599

Type: Neutral
Formula: C₁₉H₁₈O₅

SMILES:

O1c2c(cccc2)C(O)=C(CCCOc2ccc(OC)cc2)C1=O

InChI:

InChI=1/C19H18O5/c1-22-13-8-10-14(11-9-13)23-12-4-6-16-18(20)15-5-2-3-7-17(15)24-19(16)21/h2-3,5,7-11,20H,4,6,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.871 kcal/mol

Physical Properties
Molecular Weight: 326.348 g/mol	logS: -4.43346	SlogP: 3.7425	Reactive groups: 0

Topological Properties
Globularity: 0.0454383	Sterimol/B1: 2.26919	Sterimol/B2: 3.82967	Sterimol/B3: 4.76183
Sterimol/B4: 5.33366	Sterimol/L: 20.4507

Surface and Volume Properties
Accessible surface: 591.533	Positive charged surface: 370.943	Negative charged surface: 220.59	Volume: 305.875
Hydrophobic surface: 490.096	Hydrophilic surface: 101.437

Pharmacophoric Properties
Hydrogen bond donors: 1	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.