MMsINC Database Search


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

MMsINC code: MMs00095640

Type: Ionized
Formula: C₁₁H₁₀NO₃-

SMILES:

O=C1NCC(C1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C11H11NO3/c13-10-9(11(14)15)8(6-12-10)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,12,13)(H,14,15)/p-1/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2184 kcal/mol

Physical Properties
Molecular Weight: 204.205 g/mol	logS: -1.62865	SlogP: -0.7339	Reactive groups: 0

Topological Properties
Globularity: 0.220712	Sterimol/B1: 3.48979	Sterimol/B2: 3.78015	Sterimol/B3: 3.79792
Sterimol/B4: 4.68984	Sterimol/L: 11.8152

Surface and Volume Properties
Accessible surface: 386.664	Positive charged surface: 207.594	Negative charged surface: 179.07	Volume: 186.75
Hydrophobic surface: 236.711	Hydrophilic surface: 149.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00095639
ASINEX-ZINC00235619