MMsINC Database Search


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MMsINC code: MMs02786432

Type: Neutral
Formula: C₂₂H₂₇NO₄

SMILES:

o1c2c(nc1-c1cc(OC)c(O)cc1)c(cc(C(C)(C)C)c2O)C(C)(C)C

InChI:

InChI=1/C22H27NO4/c1-21(2,3)13-11-14(22(4,5)6)18(25)19-17(13)23-20(27-19)12-8-9-15(24)16(10-12)26-7/h8-11,24-25H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.31 kcal/mol

Physical Properties
Molecular Weight: 369.461 g/mol	logS: -7.43929	SlogP: 5.5096	Reactive groups: 0

Topological Properties
Globularity: 0.0530329	Sterimol/B1: 2.80364	Sterimol/B2: 3.63286	Sterimol/B3: 3.69816
Sterimol/B4: 8.40662	Sterimol/L: 16.5899

Surface and Volume Properties
Accessible surface: 639.01	Positive charged surface: 442.593	Negative charged surface: 196.417	Volume: 366
Hydrophobic surface: 426.023	Hydrophilic surface: 212.987

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.