MMsINC Database Search


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MMsINC code: MMs00643085

Type: Neutral
Formula: C₂₄H₂₈O₅

SMILES:

O1C2=C(C(C3=C1CC(CC3=O)(C)C)c1cc(OC)c(O)cc1)C(=O)CC(C2)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4758 kcal/mol

Physical Properties
Molecular Weight: 396.483 g/mol	logS: -5.58721	SlogP: 4.801	Reactive groups: 1

Topological Properties
Globularity: 0.223257	Sterimol/B1: 3.52406	Sterimol/B2: 4.2664	Sterimol/B3: 5.02558
Sterimol/B4: 8.46394	Sterimol/L: 14.4994

Surface and Volume Properties
Accessible surface: 623.8	Positive charged surface: 442.631	Negative charged surface: 181.17	Volume: 381.5
Hydrophobic surface: 450.365	Hydrophilic surface: 173.435

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.