MMsINC Database Search


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

MMsINC code: MMs02560597

Type: Neutral
Formula: C₂₄H₂₇NO₅

SMILES:

O1c2c(C(=O)C(OCC(=O)N(CC)CC)=C1c1ccc(OC)cc1)c(cc(c2)C)C

InChI:

InChI=1/C24H27NO5/c1-6-25(7-2)20(26)14-29-24-22(27)21-16(4)12-15(3)13-19(21)30-23(24)17-8-10-18(28-5)11-9-17/h8-13H,6-7,14H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.985 kcal/mol

Physical Properties
Molecular Weight: 409.482 g/mol	logS: -6.35412	SlogP: 4.14094	Reactive groups: 1

Topological Properties
Globularity: 0.0863261	Sterimol/B1: 3.37754	Sterimol/B2: 4.39023	Sterimol/B3: 5.06126
Sterimol/B4: 8.81463	Sterimol/L: 17.2904

Surface and Volume Properties
Accessible surface: 707.447	Positive charged surface: 485.836	Negative charged surface: 221.611	Volume: 401.125
Hydrophobic surface: 598.705	Hydrophilic surface: 108.742

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.