MMsINC Database Search


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MMsINC code: MMs02286325

Type: Neutral
Formula: C₂₂H₂₆O₅

SMILES:

O1c2c3c(OC(=O)C=C3CCC)c(C(O)C(C=C)C)c(O)c2C=CC1(C)C

InChI:

InChI=1/C22H26O5/c1-6-8-13-11-15(23)26-21-16(13)20-14(9-10-22(4,5)27-20)19(25)17(21)18(24)12(3)7-2/h7,9-12,18,24-25H,2,6,8H2,1,3-5H3/t12-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.869 kcal/mol

Physical Properties
Molecular Weight: 370.445 g/mol	logS: -5.7673	SlogP: 4.6299	Reactive groups: 0

Topological Properties
Globularity: 0.0981629	Sterimol/B1: 3.15902	Sterimol/B2: 4.62502	Sterimol/B3: 4.81301
Sterimol/B4: 7.03318	Sterimol/L: 15.9308

Surface and Volume Properties
Accessible surface: 593.412	Positive charged surface: 366.692	Negative charged surface: 226.72	Volume: 363.125
Hydrophobic surface: 364.78	Hydrophilic surface: 228.632

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