MMsINC Database Search


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MMsINC code: MMs00259160

Type: Neutral
Formula: C₂₃H₂₈O₄

SMILES:

O(C(=O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C23H28O4/c1-22(2,3)17-12-16(13-18(14-17)23(4,5)6)21(25)27-19-10-8-15(9-11-19)20(24)26-7/h8-14H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.617 kcal/mol

Physical Properties
Molecular Weight: 368.473 g/mol	logS: -7.91983	SlogP: 5.2874	Reactive groups: 0

Topological Properties
Globularity: 0.0590433	Sterimol/B1: 2.35575	Sterimol/B2: 3.67434	Sterimol/B3: 3.95617
Sterimol/B4: 9.76982	Sterimol/L: 18.1154

Surface and Volume Properties
Accessible surface: 687.855	Positive charged surface: 451.842	Negative charged surface: 236.014	Volume: 379
Hydrophobic surface: 512.268	Hydrophilic surface: 175.587

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.