MMsINC Database Search


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MMsINC code: MMs01877393

Type: Neutral
Formula: C₂₅H₂₈O₅

SMILES:

O1c2c(ccc(OC(=O)c3ccc(OC)cc3)c2C)C(C)=C(CCCCCC)C1=O

InChI:

InChI=1/C25H28O5/c1-5-6-7-8-9-21-16(2)20-14-15-22(17(3)23(20)30-25(21)27)29-24(26)18-10-12-19(28-4)13-11-18/h10-15H,5-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.098 kcal/mol

Physical Properties
Molecular Weight: 408.494 g/mol	logS: -8.01936	SlogP: 5.88572	Reactive groups: 0

Topological Properties
Globularity: 0.0380123	Sterimol/B1: 2.49986	Sterimol/B2: 2.75095	Sterimol/B3: 5.4208
Sterimol/B4: 5.98626	Sterimol/L: 24.9977

Surface and Volume Properties
Accessible surface: 740.038	Positive charged surface: 489.018	Negative charged surface: 251.02	Volume: 407.875
Hydrophobic surface: 633.668	Hydrophilic surface: 106.37

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.