MMsINC Database Search


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MMsINC code: MMs00587257

Type: Neutral
Formula: C₂₁H₂₄O₄

SMILES:

O1c2c(C3=C(CCCC3)C1=O)c(OC(=O)C1CCCCC1)cc(c2)C

InChI:

InChI=1/C21H24O4/c1-13-11-17(24-20(22)14-7-3-2-4-8-14)19-15-9-5-6-10-16(15)21(23)25-18(19)12-13/h11-12,14H,2-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3731 kcal/mol

Physical Properties
Molecular Weight: 340.419 g/mol	logS: -6.72135	SlogP: 4.72732	Reactive groups: 0

Topological Properties
Globularity: 0.0850619	Sterimol/B1: 2.3077	Sterimol/B2: 3.01661	Sterimol/B3: 3.55408
Sterimol/B4: 9.77422	Sterimol/L: 14.2102

Surface and Volume Properties
Accessible surface: 559.371	Positive charged surface: 383.07	Negative charged surface: 176.302	Volume: 326.5
Hydrophobic surface: 477.996	Hydrophilic surface: 81.375

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.