MMsINC Database Search


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

MMsINC code: MMs00000479

Type: Neutral
Formula: C₁₀H₇NO₄

SMILES:

OC(=O)c1cc2[nH]c(cc2cc1)C(O)=O

InChI:

InChI=1/C10H7NO4/c12-9(13)6-2-1-5-3-8(10(14)15)11-7(5)4-6/h1-4,11H,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4146 kcal/mol

Physical Properties
Molecular Weight: 205.169 g/mol	logS: -1.7665	SlogP: 1.5643	Reactive groups: 0

Topological Properties
Globularity: 1.10874e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09857	Sterimol/B3: 2.56168
Sterimol/B4: 5.55025	Sterimol/L: 13.4717

Surface and Volume Properties
Accessible surface: 382.069	Positive charged surface: 197.116	Negative charged surface: 179.13	Volume: 174.25
Hydrophobic surface: 158.94	Hydrophilic surface: 223.129

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs00000480
ACDBLOCKS-ZINC02384034