MMsINC Database Search


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

MMsINC code: MMs01637298

Type: Neutral
Formula: C₂₅H₃₁NO₄

SMILES:

Oc1cc2c(cc1C(OCC(=O)N(C1CCCCC1)C1CCCCC1)=O)cccc2

InChI:

InChI=1/C25H31NO4/c27-23-16-19-10-8-7-9-18(19)15-22(23)25(29)30-17-24(28)26(20-11-3-1-4-12-20)21-13-5-2-6-14-21/h7-10,15-16,20-21,27H,1-6,11-14,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.075 kcal/mol

Physical Properties
Molecular Weight: 409.526 g/mol	logS: -6.2914	SlogP: 5.1962	Reactive groups: 0

Topological Properties
Globularity: 0.0642383	Sterimol/B1: 3.67114	Sterimol/B2: 3.72683	Sterimol/B3: 3.93784
Sterimol/B4: 9.3764	Sterimol/L: 17.2667

Surface and Volume Properties
Accessible surface: 690.479	Positive charged surface: 469.245	Negative charged surface: 210.481	Volume: 404.375
Hydrophobic surface: 603.327	Hydrophilic surface: 87.152

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.