MMsINC Database Search


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MMsINC code: MMs03082902

Type: Neutral
Formula: C₂₄H₂₈O₅

SMILES:

O(C)c1c(CC=C(C)C)c(O)c(C(=O)c2ccc(O)cc2)c(O)c1CC=C(C)C

InChI:

InChI=1/C24H28O5/c1-14(2)6-12-18-22(27)20(21(26)16-8-10-17(25)11-9-16)23(28)19(24(18)29-5)13-7-15(3)4/h6-11,25,27-28H,12-13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.745 kcal/mol

Physical Properties
Molecular Weight: 396.483 g/mol	logS: -6.06014	SlogP: 5.06034	Reactive groups: 0

Topological Properties
Globularity: 0.181427	Sterimol/B1: 4.08603	Sterimol/B2: 4.22249	Sterimol/B3: 4.51239
Sterimol/B4: 9.50828	Sterimol/L: 15.2333

Surface and Volume Properties
Accessible surface: 681.413	Positive charged surface: 446.855	Negative charged surface: 234.558	Volume: 398.5
Hydrophobic surface: 523.581	Hydrophilic surface: 157.832

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.