MMsINC Database Search


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MMsINC code: MMs00868142

Type: Neutral
Formula: C₂₀H₂₄O₅

SMILES:

O1c2c(C3=C(CCC3)C1=O)ccc(OC(C(OCCCC)=O)C)c2C

InChI:

InChI=1/C20H24O5/c1-4-5-11-23-19(21)13(3)24-17-10-9-15-14-7-6-8-16(14)20(22)25-18(15)12(17)2/h9-10,13H,4-8,11H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.268 kcal/mol

Physical Properties
Molecular Weight: 344.407 g/mol	logS: -5.52196	SlogP: 3.96212	Reactive groups: 0

Topological Properties
Globularity: 0.0322516	Sterimol/B1: 2.50029	Sterimol/B2: 3.06579	Sterimol/B3: 4.93136
Sterimol/B4: 6.1513	Sterimol/L: 20.4342

Surface and Volume Properties
Accessible surface: 642.566	Positive charged surface: 446.811	Negative charged surface: 195.755	Volume: 336.625
Hydrophobic surface: 508.848	Hydrophilic surface: 133.718

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.