MMsINC Database Search


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

MMsINC code: MMs03215762

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

Oc1cc(ccc1O)\C=C\NC(=O)C

InChI:

InChI=1/C10H11NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/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)=46.8444 kcal/mol

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

Topological Properties
Globularity: 0.0089806	Sterimol/B1: 2.03012	Sterimol/B2: 2.50355	Sterimol/B3: 3.75208
Sterimol/B4: 4.07561	Sterimol/L: 13.9398

Surface and Volume Properties
Accessible surface: 413.113	Positive charged surface: 234.617	Negative charged surface: 178.496	Volume: 183.75
Hydrophobic surface: 255.016	Hydrophilic surface: 158.097

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.