MMsINC Database Search


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

ENAMINE-ZINC03214851

MMsINC code: MMs01309162

Type: Ionized
Formula: C₂₀H₂₂NO₅-

SMILES:

O(c1ccc(OCC(=O)NC(CC(C)C)C(=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C20H23NO5/c1-14(2)12-18(20(23)24)21-19(22)13-25-15-8-10-17(11-9-15)26-16-6-4-3-5-7-16/h3-11,14,18H,12-13H2,1-2H3,(H,21,22)(H,23,24)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4631 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.398 g/mol	logS: -5.20625	SlogP: 2.1385	Reactive groups: 0

Topological Properties
Globularity: 0.0441806	Sterimol/B1: 2.3961	Sterimol/B2: 3.37304	Sterimol/B3: 4.809
Sterimol/B4: 6.48122	Sterimol/L: 19.4016

Surface and Volume Properties
Accessible surface: 662.424	Positive charged surface: 390.207	Negative charged surface: 272.217	Volume: 347.375
Hydrophobic surface: 503.872	Hydrophilic surface: 158.552

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

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:

MMs01309161
ENAMINE-ZINC03214851