MMsINC Database Search


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

MMsINC code: MMs00157671

Type: Neutral
Formula: C₂₃H₂₇NO₆

SMILES:

OC=1CC(CC(=O)C=1C(C1C(=O)CC(CC1=O)(C)C)c1ccc([N+](=O)[O-])cc
1)(C)C

InChI:

InChI=1/C23H27NO6/c1-22(2)9-15(25)20(16(26)10-22)19(13-5-7-14(8-6-13)24(29)30)21-17(27)11-23(3,4)12-18(21)28/h5-8,19-20,27H,9-12H2,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.012 kcal/mol

Physical Properties
Molecular Weight: 413.47 g/mol	logS: -5.3145	SlogP: 4.454	Reactive groups: 1

Topological Properties
Globularity: 0.19085	Sterimol/B1: 2.49415	Sterimol/B2: 3.3945	Sterimol/B3: 4.58121
Sterimol/B4: 11.7491	Sterimol/L: 14.125

Surface and Volume Properties
Accessible surface: 620.376	Positive charged surface: 349.28	Negative charged surface: 271.096	Volume: 382.25
Hydrophobic surface: 409.885	Hydrophilic surface: 210.491

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00157673
ASINEX-ZINC00771840