MMsINC Database Search


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

MMsINC code: MMs00865539

Type: Neutral
Formula: C₂₄H₂₃NO₅

SMILES:

o1cccc1Cn1c2c(cc(O)c(c2)-c2ccc(OC)cc2)c(C(OCC)=O)c1C

InChI:

InChI=1/C24H23NO5/c1-4-29-24(27)23-15(2)25(14-18-6-5-11-30-18)21-12-19(22(26)13-20(21)23)16-7-9-17(28-3)10-8-16/h5-13,26H,4,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.52 kcal/mol

Physical Properties
Molecular Weight: 405.45 g/mol	logS: -6.2254	SlogP: 5.41532	Reactive groups: 0

Topological Properties
Globularity: 0.0912855	Sterimol/B1: 2.43936	Sterimol/B2: 2.87192	Sterimol/B3: 5.18504
Sterimol/B4: 9.36507	Sterimol/L: 19.0455

Surface and Volume Properties
Accessible surface: 701.621	Positive charged surface: 432.413	Negative charged surface: 259.669	Volume: 392
Hydrophobic surface: 576.753	Hydrophilic surface: 124.868

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.