MMsINC Database Search


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

ACDBLOCKS-ZINC04234975

MMsINC code: MMs00002281

Type: Neutral
Formula: C₇H₅NO₃

SMILES:

o1c2cc([nH]c2cc1)C(O)=O

InChI:

InChI=1/C7H5NO3/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7708 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.121 g/mol	logS: -1.36455	SlogP: 1.4591	Reactive groups: 0

Topological Properties
Globularity: 1.30275e-07	Sterimol/B1: 2.0971	Sterimol/B2: 2.09792	Sterimol/B3: 2.49916
Sterimol/B4: 4.70865	Sterimol/L: 11.1806

Surface and Volume Properties
Accessible surface: 312.962	Positive charged surface: 149.973	Negative charged surface: 162.988	Volume: 129.625
Hydrophobic surface: 167.708	Hydrophilic surface: 145.254

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00002282
ACDBLOCKS-ZINC04234975