MMsINC Database Search


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

MMsINC code: MMs02363158

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

OC(=O)C(C(N)C(O)=O)c1ccccc1

InChI:

InChI=1/C10H11NO4/c11-8(10(14)15)7(9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,11H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5642 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -0.97751	SlogP: 0.2667	Reactive groups: 0

Topological Properties
Globularity: 0.181961	Sterimol/B1: 3.26977	Sterimol/B2: 3.80656	Sterimol/B3: 4.05588
Sterimol/B4: 4.15753	Sterimol/L: 11.9446

Surface and Volume Properties
Accessible surface: 393.41	Positive charged surface: 235.24	Negative charged surface: 158.171	Volume: 188.375
Hydrophobic surface: 188.991	Hydrophilic surface: 204.419

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02363159
NCID-ZINC01753262