MMsINC Database Search


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

MMsINC code: MMs01571551

Type: Neutral
Formula: C₂₅H₃₇NO₃

SMILES:

O(C(=O)C1CCC(CC1)C(C)(C)C)CC(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C25H37NO3/c1-25(2,3)22-11-9-21(10-12-22)24(28)29-18-23(27)26-15-13-20(14-16-26)17-19-7-5-4-6-8-19/h4-8,20-22H,9-18H2,1-3H3/t21-,22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5759 kcal/mol

Physical Properties
Molecular Weight: 399.575 g/mol	logS: -6.75222	SlogP: 4.86337	Reactive groups: 0

Topological Properties
Globularity: 0.070803	Sterimol/B1: 3.31513	Sterimol/B2: 3.76637	Sterimol/B3: 4.70733
Sterimol/B4: 7.41426	Sterimol/L: 18.9801

Surface and Volume Properties
Accessible surface: 715.174	Positive charged surface: 503.264	Negative charged surface: 211.91	Volume: 420.625
Hydrophobic surface: 608.178	Hydrophilic surface: 106.996

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.