MMsINC Database Search


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

MMsINC code: MMs01746597

Type: Neutral
Formula: C₁₀H₉NO₃

SMILES:

O1C(c2c(cccc2)C1=O)CC(=O)N

InChI:

InChI=1/C10H9NO3/c11-9(12)5-8-6-3-1-2-4-7(6)10(13)14-8/h1-4,8H,5H2,(H2,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8774 kcal/mol

Physical Properties
Molecular Weight: 191.186 g/mol	logS: -2.04949	SlogP: 0.869	Reactive groups: 0

Topological Properties
Globularity: 0.064655	Sterimol/B1: 2.45646	Sterimol/B2: 2.83133	Sterimol/B3: 3.13739
Sterimol/B4: 6.54799	Sterimol/L: 12.2592

Surface and Volume Properties
Accessible surface: 378.402	Positive charged surface: 216.857	Negative charged surface: 161.545	Volume: 174.125
Hydrophobic surface: 204.393	Hydrophilic surface: 174.009

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

Ions/Tautomers related molecules: no related molecules available.