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MMsINC code: MMs01783048

Type: Neutral
Formula: C₂₅H₂₈O₅

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C(C)(C)C)c2C)C(C)=C(CCC(O)=O)C1=O

InChI:

InChI=1/C25H28O5/c1-15-19-10-12-21(29-14-17-6-8-18(9-7-17)25(3,4)5)16(2)23(19)30-24(28)20(15)11-13-22(26)27/h6-10,12H,11,13-14H2,1-5H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.343 kcal/mol

Physical Properties
Molecular Weight: 408.494 g/mol	logS: -6.869	SlogP: 5.69522	Reactive groups: 0

Topological Properties
Globularity: 0.0333949	Sterimol/B1: 2.23894	Sterimol/B2: 3.27277	Sterimol/B3: 4.00784
Sterimol/B4: 6.57673	Sterimol/L: 22.6003

Surface and Volume Properties
Accessible surface: 714.117	Positive charged surface: 436.908	Negative charged surface: 277.21	Volume: 402.625
Hydrophobic surface: 514.562	Hydrophilic surface: 199.555

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01783049
IBS-ZINC02094129