MMsINC Database Search


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MMsINC code: MMs02507124

Type: Neutral
Formula: C₂₃H₂₀O₅

SMILES:

O1c2c(C=CC1(C)C)c(O)c1c(Oc3c(c4C=CC(Oc4cc3)(C)C)C1=O)c2

InChI:

InChI=1/C23H20O5/c1-22(2)9-7-12-14(27-22)5-6-15-18(12)21(25)19-17(26-15)11-16-13(20(19)24)8-10-23(3,4)28-16/h5-11,24H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.976 kcal/mol

Physical Properties
Molecular Weight: 376.408 g/mol	logS: -6.31073	SlogP: 5.0973	Reactive groups: 0

Topological Properties
Globularity: 0.0367944	Sterimol/B1: 1.969	Sterimol/B2: 4.07555	Sterimol/B3: 4.91635
Sterimol/B4: 5.60226	Sterimol/L: 18.4884

Surface and Volume Properties
Accessible surface: 609.989	Positive charged surface: 400.24	Negative charged surface: 209.749	Volume: 350.25
Hydrophobic surface: 447.261	Hydrophilic surface: 162.728

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.