MMsINC Database Search


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MMsINC code: MMs00700199

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O1c2cc(OCC(OCCC)=O)ccc2C2=C(CCCC2)C1=O

InChI:

InChI=1/C18H20O5/c1-2-9-21-17(19)11-22-12-7-8-14-13-5-3-4-6-15(13)18(20)23-16(14)10-12/h7-8,10H,2-6,9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8809 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -5.03428	SlogP: 3.2652	Reactive groups: 1

Topological Properties
Globularity: 0.0116876	Sterimol/B1: 2.95103	Sterimol/B2: 2.9539	Sterimol/B3: 3.91748
Sterimol/B4: 5.19578	Sterimol/L: 20.0748

Surface and Volume Properties
Accessible surface: 576.936	Positive charged surface: 393.142	Negative charged surface: 183.794	Volume: 301
Hydrophobic surface: 445.764	Hydrophilic surface: 131.172

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.