MMsINC Database Search


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

MMsINC code: MMs02159754

Type: Neutral
Formula: C₁₄H₁₈N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)NC(C(=O)NC(C(O)=O)C)C

InChI:

InChI=1/C14H18N2O5/c1-9(12(17)15-10(2)13(18)19)16-14(20)21-8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,17)(H,16,20)(H,18,19)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7704 kcal/mol

Physical Properties
Molecular Weight: 294.307 g/mol	logS: -2.43066	SlogP: 1.157	Reactive groups: 0

Topological Properties
Globularity: 0.0544134	Sterimol/B1: 2.19301	Sterimol/B2: 3.43411	Sterimol/B3: 3.75574
Sterimol/B4: 6.28284	Sterimol/L: 18.4191

Surface and Volume Properties
Accessible surface: 564.273	Positive charged surface: 342.649	Negative charged surface: 221.625	Volume: 274.375
Hydrophobic surface: 335.73	Hydrophilic surface: 228.543

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02159755
MAYBRIDGE-ZINC02564495