MMsINC Database Search


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

MMsINC code: MMs03926372

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

OC(=O)CCc1c[nH]c(C=O)c1C

InChI:

InChI=1/C9H11NO3/c1-6-7(2-3-9(12)13)4-10-8(6)5-11/h4-5,10H,2-3H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.93226 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -0.06039	SlogP: 1.15279	Reactive groups: 1

Topological Properties
Globularity: 0.0800557	Sterimol/B1: 1.99819	Sterimol/B2: 2.61871	Sterimol/B3: 3.16183
Sterimol/B4: 6.13419	Sterimol/L: 12.9334

Surface and Volume Properties
Accessible surface: 377.462	Positive charged surface: 232.211	Negative charged surface: 145.251	Volume: 171.5
Hydrophobic surface: 162.059	Hydrophilic surface: 215.403

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

MMs03926373
SIAL-ZINC04831047