MMsINC Database Search


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

MMsINC code: MMs03951918

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

OC(=O)c1ccccc1NC(=O)\C=C\C=C\C

InChI:

InChI=1/C13H13NO3/c1-2-3-4-9-12(15)14-11-8-6-5-7-10(11)13(16)17/h2-9H,1H3,(H,14,15)(H,16,17)/b3-2+,9-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3826 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -3.51572	SlogP: 2.4556	Reactive groups: 0

Topological Properties
Globularity: 0.0127679	Sterimol/B1: 2.26056	Sterimol/B2: 2.59738	Sterimol/B3: 4.89155
Sterimol/B4: 4.93083	Sterimol/L: 15.7805

Surface and Volume Properties
Accessible surface: 473.577	Positive charged surface: 267.765	Negative charged surface: 205.812	Volume: 227.125
Hydrophobic surface: 333.666	Hydrophilic surface: 139.911

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

MMs03951919
VITASM-ZINC03158762