MMsINC Database Search


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MMsINC code: MMs00842247

Type: Neutral
Formula: C₂₀H₂₆O₅

SMILES:

O1c2c(ccc(OC(C(OCC)=O)C)c2)C(C)=C(CCC(C)C)C1=O

InChI:

InChI=1/C20H26O5/c1-6-23-19(21)14(5)24-15-8-10-16-13(4)17(9-7-12(2)3)20(22)25-18(16)11-15/h8,10-12,14H,6-7,9H2,1-5H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2319 kcal/mol

Physical Properties
Molecular Weight: 346.423 g/mol	logS: -6.2922	SlogP: 4.1457	Reactive groups: 0

Topological Properties
Globularity: 0.0368082	Sterimol/B1: 2.54075	Sterimol/B2: 2.54441	Sterimol/B3: 4.67887
Sterimol/B4: 6.50078	Sterimol/L: 20.7996

Surface and Volume Properties
Accessible surface: 637.834	Positive charged surface: 411.075	Negative charged surface: 226.758	Volume: 344.75
Hydrophobic surface: 461.137	Hydrophilic surface: 176.697

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.