MMsINC Database Search


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

MMsINC code: MMs02351358

Type: Ionized
Formula: C₁₁H₁₀NO₄-

SMILES:

O(CC(=O)NC(C(=O)[O-])=C)c1ccccc1

InChI:

InChI=1/C11H11NO4/c1-8(11(14)15)12-10(13)7-16-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3867 kcal/mol

Physical Properties
Molecular Weight: 220.204 g/mol	logS: -2.4259	SlogP: -0.5548	Reactive groups: 1

Topological Properties
Globularity: 0.0121606	Sterimol/B1: 2.70673	Sterimol/B2: 2.95753	Sterimol/B3: 2.95859
Sterimol/B4: 5.02869	Sterimol/L: 14.7805

Surface and Volume Properties
Accessible surface: 447.076	Positive charged surface: 213.307	Negative charged surface: 233.769	Volume: 202.125
Hydrophobic surface: 271.796	Hydrophilic surface: 175.28

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

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:

MMs02351357
NCID-ZINC01727836