MMsINC Database Search


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

MMsINC code: MMs01729874

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

OC(=O)\C=C\C(=O)Nc1ccccc1C

InChI:

InChI=1/C11H11NO3/c1-8-4-2-3-5-9(8)12-10(13)6-7-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8848 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -2.2491	SlogP: 1.57432	Reactive groups: 0

Topological Properties
Globularity: 0.0131028	Sterimol/B1: 1.969	Sterimol/B2: 2.13471	Sterimol/B3: 2.50431
Sterimol/B4: 6.79189	Sterimol/L: 14.3962

Surface and Volume Properties
Accessible surface: 422.008	Positive charged surface: 229.096	Negative charged surface: 192.912	Volume: 195
Hydrophobic surface: 281.995	Hydrophilic surface: 140.013

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

MMs01729875
IBS-ZINC00098834