MMsINC Database Search


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MMsINC code: MMs00704331

Type: Neutral
Formula: C₂₀H₂₄O₄

SMILES:

O1c2c(ccc(OC3CCCCC3=O)c2C)C(=CC1=O)CCCC

InChI:

InChI=1/C20H24O4/c1-3-4-7-14-12-19(22)24-20-13(2)17(11-10-15(14)20)23-18-9-6-5-8-16(18)21/h10-12,18H,3-9H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5356 kcal/mol

Physical Properties
Molecular Weight: 328.408 g/mol	logS: -5.82533	SlogP: 4.37812	Reactive groups: 0

Topological Properties
Globularity: 0.068889	Sterimol/B1: 2.40263	Sterimol/B2: 2.52518	Sterimol/B3: 5.01466
Sterimol/B4: 9.23621	Sterimol/L: 15.1312

Surface and Volume Properties
Accessible surface: 599.696	Positive charged surface: 400.841	Negative charged surface: 198.856	Volume: 326.875
Hydrophobic surface: 484.364	Hydrophilic surface: 115.332

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.