MMsINC Database Search


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

NCID-ZINC01610515

MMsINC code: MMs02261354

Type: Ionized
Formula: C₈H₇NO₃

SMILES:

O1c2[n+](CC1C(=O)[O-])cccc2

InChI:

InChI=1/C8H7NO3/c10-8(11)6-5-9-4-2-1-3-7(9)12-6/h1-4,6H,5H2/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.509 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 165.148 g/mol	logS: -0.76313	SlogP: -1.2486	Reactive groups: 0

Topological Properties
Globularity: 0.129033	Sterimol/B1: 3.07843	Sterimol/B2: 3.29797	Sterimol/B3: 3.61827
Sterimol/B4: 4.5795	Sterimol/L: 10.5367

Surface and Volume Properties
Accessible surface: 327.209	Positive charged surface: 193.155	Negative charged surface: 134.055	Volume: 143.875
Hydrophobic surface: 199.701	Hydrophilic surface: 127.508

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

MMs02261353
NCID-ZINC01610515