MMsINC Database Search


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MMsINC code: MMs02177339

Type: Neutral
Formula: C₂₅H₂₈O₆

SMILES:

O(CC=C)c1c(C)c(O)c(cc1Cc1cc(C(=O)C)c(O)c(C)c1OCC=C)C(=O)C

InChI:

InChI=1/C25H28O6/c1-7-9-30-24-14(3)22(28)20(16(5)26)12-18(24)11-19-13-21(17(6)27)23(29)15(4)25(19)31-10-8-2/h7-8,12-13,28-29H,1-2,9-11H2,3-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.376 kcal/mol

Physical Properties
Molecular Weight: 424.493 g/mol	logS: -4.50261	SlogP: 4.84021	Reactive groups: 0

Topological Properties
Globularity: 0.415439	Sterimol/B1: 3.50965	Sterimol/B2: 4.44048	Sterimol/B3: 7.34607
Sterimol/B4: 8.29854	Sterimol/L: 14.5625

Surface and Volume Properties
Accessible surface: 710.905	Positive charged surface: 432.334	Negative charged surface: 278.571	Volume: 420.25
Hydrophobic surface: 457.448	Hydrophilic surface: 253.457

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.