MMsINC Database Search


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MMsINC code: MMs03444453

Type: Neutral
Formula: C₂₁H₂₄O₅

SMILES:

O1Cc2c(C=C1C(CC(CC)C)C)cc1c(C(=O)C(=O)C(OC)=C1)c2O

InChI:

InChI=1/C21H24O5/c1-5-11(2)6-12(3)16-8-13-7-14-9-17(25-4)20(23)21(24)18(14)19(22)15(13)10-26-16/h7-9,11-12,22H,5-6,10H2,1-4H3/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.162 kcal/mol

Physical Properties
Molecular Weight: 356.418 g/mol	logS: -5.53379	SlogP: 4.3547	Reactive groups: 1

Topological Properties
Globularity: 0.0463485	Sterimol/B1: 2.61402	Sterimol/B2: 4.19176	Sterimol/B3: 5.13659
Sterimol/B4: 5.98897	Sterimol/L: 18.3172

Surface and Volume Properties
Accessible surface: 629.531	Positive charged surface: 426.962	Negative charged surface: 202.569	Volume: 344.875
Hydrophobic surface: 422.739	Hydrophilic surface: 206.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.