MMsINC Database Search


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

MMsINC code: MMs02178894

Type: Neutral
Formula: C₁₀H₉NO₃

SMILES:

O=C1Nc2cc(ccc2C1)CC(O)=O

InChI:

InChI=1/C10H9NO3/c12-9-5-7-2-1-6(4-10(13)14)3-8(7)11-9/h1-3H,4-5H2,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2994 kcal/mol

Physical Properties
Molecular Weight: 191.186 g/mol	logS: -1.80171	SlogP: 0.80824	Reactive groups: 0

Topological Properties
Globularity: 0.0722814	Sterimol/B1: 2.58483	Sterimol/B2: 2.72804	Sterimol/B3: 3.61771
Sterimol/B4: 5.27846	Sterimol/L: 12.5826

Surface and Volume Properties
Accessible surface: 378.338	Positive charged surface: 240.76	Negative charged surface: 137.577	Volume: 172
Hydrophobic surface: 199.01	Hydrophilic surface: 179.328

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02178895
MDPI-ZINC03845557