MMsINC Database Search


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

MMsINC code: MMs01080182

Type: Neutral
Formula: C₂₇H₂₃NO₃

SMILES:

O(C(=O)c1c2c(nc(-c3ccccc3)c1C)cccc2)C(C(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C27H23NO3/c1-17-13-15-21(16-14-17)26(29)19(3)31-27(30)24-18(2)25(20-9-5-4-6-10-20)28-23-12-8-7-11-22(23)24/h4-16,19H,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.707 kcal/mol

Physical Properties
Molecular Weight: 409.485 g/mol	logS: -7.81118	SlogP: 5.94684	Reactive groups: 0

Topological Properties
Globularity: 0.0388082	Sterimol/B1: 3.13428	Sterimol/B2: 4.317	Sterimol/B3: 4.93787
Sterimol/B4: 8.39834	Sterimol/L: 19.2268

Surface and Volume Properties
Accessible surface: 703.205	Positive charged surface: 369.995	Negative charged surface: 325.339	Volume: 408.125
Hydrophobic surface: 612.37	Hydrophilic surface: 90.835

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.