MMsINC Database Search


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MMsINC code: MMs03234437

Type: Neutral
Formula: C₂₃H₂₈O₆

SMILES:

OC=1CC(CC(=O)C=1C(C1C(=O)CC(CC1=O)(C)C)c1cc(O)c(O)cc1)(C)C

InChI:

InChI=1/C23H28O6/c1-22(2)8-15(26)20(16(27)9-22)19(12-5-6-13(24)14(25)7-12)21-17(28)10-23(3,4)11-18(21)29/h5-7,19-20,24-25,28H,8-11H2,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.034 kcal/mol

Physical Properties
Molecular Weight: 400.471 g/mol	logS: -3.80037	SlogP: 3.957	Reactive groups: 1

Topological Properties
Globularity: 0.194728	Sterimol/B1: 3.55499	Sterimol/B2: 3.79179	Sterimol/B3: 4.40296
Sterimol/B4: 9.79649	Sterimol/L: 14.0562

Surface and Volume Properties
Accessible surface: 614.269	Positive charged surface: 398.332	Negative charged surface: 215.938	Volume: 374.375
Hydrophobic surface: 387.113	Hydrophilic surface: 227.156

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs03234438
PUBCHEM-ZINC05295359