MMsINC Database Search


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

MMsINC code: MMs03096150

Type: Neutral
Formula: C₂₃H₃₄NO₃P

SMILES:

P(OCCCC)(OCCCC)(=O)C(Nc1ccc(cc1)CC)c1ccccc1

InChI:

InChI=1/C23H34NO3P/c1-4-7-18-26-28(25,27-19-8-5-2)23(21-12-10-9-11-13-21)24-22-16-14-20(6-3)15-17-22/h9-17,23-24H,4-8,18-19H2,1-3H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5338 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -5.92835	SlogP: 6.21147	Reactive groups: 0

Topological Properties
Globularity: 0.235439	Sterimol/B1: 2.39454	Sterimol/B2: 2.82845	Sterimol/B3: 8.69116
Sterimol/B4: 11.154	Sterimol/L: 18.2386

Surface and Volume Properties
Accessible surface: 761.221	Positive charged surface: 522.559	Negative charged surface: 238.663	Volume: 421.25
Hydrophobic surface: 668.503	Hydrophilic surface: 92.718

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.