MMsINC Database Search


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MMsINC code: MMs00530870

Type: Neutral
Formula: C₂₃H₂₉NO₄

SMILES:

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

InChI:

InChI=1/C23H29NO4/c1-22(2,3)14-12-15(23(4,5)6)19(25)20-18(14)24-21(28-20)13-9-10-16(26-7)17(11-13)27-8/h9-12,25H,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.198 kcal/mol

Physical Properties
Molecular Weight: 383.488 g/mol	logS: -7.85162	SlogP: 5.8126	Reactive groups: 0

Topological Properties
Globularity: 0.0435845	Sterimol/B1: 2.59929	Sterimol/B2: 3.61705	Sterimol/B3: 3.67674
Sterimol/B4: 9.28994	Sterimol/L: 18.1763

Surface and Volume Properties
Accessible surface: 667.575	Positive charged surface: 486.39	Negative charged surface: 181.185	Volume: 387.625
Hydrophobic surface: 494.501	Hydrophilic surface: 173.074

Pharmacophoric Properties
Hydrogen bond donors: 1	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.