MMsINC Database Search


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MMsINC code: MMs02507420

Type: Neutral
Formula: C₂₃H₂₄O₆

SMILES:

O1c2c(c(O)c(C(C=C)(C)C)c(O)c2CC=C(C)C)C(=O)c2cc(O)c(O)cc12

InChI:

InChI=1/C23H24O6/c1-6-23(4,5)18-20(27)12(8-7-11(2)3)22-17(21(18)28)19(26)13-9-14(24)15(25)10-16(13)29-22/h6-7,9-10,24-25,27-28H,1,8H2,2-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.477 kcal/mol

Physical Properties
Molecular Weight: 396.439 g/mol	logS: -6.5664	SlogP: 4.81797	Reactive groups: 0

Topological Properties
Globularity: 0.100078	Sterimol/B1: 2.86857	Sterimol/B2: 3.17543	Sterimol/B3: 4.77344
Sterimol/B4: 9.31458	Sterimol/L: 14.9657

Surface and Volume Properties
Accessible surface: 628.493	Positive charged surface: 409.601	Negative charged surface: 218.892	Volume: 370.25
Hydrophobic surface: 384.101	Hydrophilic surface: 244.392

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.