MMsINC Database Search


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MMsINC code: MMs00623685

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O1c2cc(OCC(OCC)=O)ccc2C2=C(CCCCC2)C1=O

InChI:

InChI=1/C18H20O5/c1-2-21-17(19)11-22-12-8-9-14-13-6-4-3-5-7-15(13)18(20)23-16(14)10-12/h8-10H,2-7,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.484 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -5.34773	SlogP: 3.2652	Reactive groups: 1

Topological Properties
Globularity: 0.0177988	Sterimol/B1: 3.05563	Sterimol/B2: 3.09384	Sterimol/B3: 3.13645
Sterimol/B4: 6.11935	Sterimol/L: 19.0058

Surface and Volume Properties
Accessible surface: 571.783	Positive charged surface: 380.749	Negative charged surface: 191.035	Volume: 300.125
Hydrophobic surface: 438.02	Hydrophilic surface: 133.763

Pharmacophoric Properties
Hydrogen bond donors: 0	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.