MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00531962

Type: Neutral
Formula: C₂₃H₂₅NO₆

SMILES:

O1C2=C(C(C3=C1CC(CC3=O)(C)C)c1cc([N+](=O)[O-])c(O)cc1)C(=O)C
C(C2)(C)C

InChI:

InChI=1/C23H25NO6/c1-22(2)8-15(26)20-17(10-22)30-18-11-23(3,4)9-16(27)21(18)19(20)12-5-6-14(25)13(7-12)24(28)29/h5-7,19,25H,8-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.515 kcal/mol

Physical Properties
Molecular Weight: 411.454 g/mol	logS: -6.32706	SlogP: 4.7006	Reactive groups: 1

Topological Properties
Globularity: 0.195394	Sterimol/B1: 3.12748	Sterimol/B2: 4.44782	Sterimol/B3: 5.23013
Sterimol/B4: 8.39836	Sterimol/L: 14.5027

Surface and Volume Properties
Accessible surface: 614.169	Positive charged surface: 368.169	Negative charged surface: 245.999	Volume: 376.625
Hydrophobic surface: 376.645	Hydrophilic surface: 237.524

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.