MMsINC Database Search


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

MMsINC code: MMs02212831

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

Oc1ccc(O)cc1\C=C\NC(=O)C

InChI:

InChI=1/C10H11NO3/c1-7(12)11-5-4-8-6-9(13)2-3-10(8)14/h2-6,13-14H,1H3,(H,11,12)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9588 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -1.08704	SlogP: 1.2046	Reactive groups: 0

Topological Properties
Globularity: 0.00988123	Sterimol/B1: 2.31174	Sterimol/B2: 2.42996	Sterimol/B3: 4.30631
Sterimol/B4: 4.58586	Sterimol/L: 13.4491

Surface and Volume Properties
Accessible surface: 406.959	Positive charged surface: 232.114	Negative charged surface: 174.845	Volume: 183.25
Hydrophobic surface: 252.311	Hydrophilic surface: 154.648

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: no related molecules available.