MMsINC Database Search


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

PUBCHEM-ZINC05903367

MMsINC code: MMs03437076

Type: Ionized
Formula: C₂₀H₂₆NO₃-

SMILES:

O=C(NC(CCc1ccccc1)C)C1CC(C)=C(CC1C(=O)[O-])C

InChI:

InChI=1/C20H27NO3/c1-13-11-17(18(20(23)24)12-14(13)2)19(22)21-15(3)9-10-16-7-5-4-6-8-16/h4-8,15,17-18H,9-12H2,1-3H3,(H,21,22)(H,23,24)/p-1/t15-,17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4319 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 328.432 g/mol	logS: -2.97001	SlogP: 2.23637	Reactive groups: 0

Topological Properties
Globularity: 0.0549019	Sterimol/B1: 2.50086	Sterimol/B2: 4.45764	Sterimol/B3: 5.01121
Sterimol/B4: 5.63669	Sterimol/L: 16.8961

Surface and Volume Properties
Accessible surface: 590.673	Positive charged surface: 370.601	Negative charged surface: 220.073	Volume: 340.75
Hydrophobic surface: 492.766	Hydrophilic surface: 97.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

Parent related molecule:

MMs03437075
PUBCHEM-ZINC05903367