MMsINC Database Search


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MMsINC code: MMs00147983

Type: Neutral
Formula: C₂₃H₂₆O₄

SMILES:

O1C2=C(C(C3=C1CC(CC3=O)(C)C)c1ccc(O)cc1)C(=O)CC(C2)(C)C

InChI:

InChI=1/C23H26O4/c1-22(2)9-15(25)20-17(11-22)27-18-12-23(3,4)10-16(26)21(18)19(20)13-5-7-14(24)8-6-13/h5-8,19,24H,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7084 kcal/mol

Physical Properties
Molecular Weight: 366.457 g/mol	logS: -5.53683	SlogP: 4.7924	Reactive groups: 1

Topological Properties
Globularity: 0.18352	Sterimol/B1: 2.91061	Sterimol/B2: 4.37851	Sterimol/B3: 5.30599
Sterimol/B4: 7.27268	Sterimol/L: 14.5043

Surface and Volume Properties
Accessible surface: 583.766	Positive charged surface: 384.923	Negative charged surface: 198.844	Volume: 356.625
Hydrophobic surface: 415.068	Hydrophilic surface: 168.698

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.