MMsINC Database Search


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MMsINC code: MMs00692197

Type: Neutral
Formula: C₂₃H₂₈O₅

SMILES:

OC=1CC(CC(=O)C=1C(C1C(=O)CC(CC1=O)(C)C)c1ccccc1O)(C)C

InChI:

InChI=1/C23H28O5/c1-22(2)9-15(25)20(16(26)10-22)19(13-7-5-6-8-14(13)24)21-17(27)11-23(3,4)12-18(21)28/h5-8,19-20,24,27H,9-12H2,1-4H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.201 kcal/mol

Physical Properties
Molecular Weight: 384.472 g/mol	logS: -4.16232	SlogP: 4.2514	Reactive groups: 1

Topological Properties
Globularity: 0.226149	Sterimol/B1: 2.50599	Sterimol/B2: 3.01433	Sterimol/B3: 5.60644
Sterimol/B4: 9.97622	Sterimol/L: 13.1811

Surface and Volume Properties
Accessible surface: 575.567	Positive charged surface: 350.419	Negative charged surface: 225.148	Volume: 370.25
Hydrophobic surface: 406.37	Hydrophilic surface: 169.197

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.