MMsINC Database Search


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

MMsINC code: MMs00602806

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

Oc1cc(NC(=O)C)cc(O)c1

InChI:

InChI=1/C8H9NO3/c1-5(10)9-6-2-7(11)4-8(12)3-6/h2-4,11-12H,1H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8369 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -0.87043	SlogP: 1.0562	Reactive groups: 0

Topological Properties
Globularity: 0.0299324	Sterimol/B1: 2.39225	Sterimol/B2: 2.41844	Sterimol/B3: 3.75966
Sterimol/B4: 4.45746	Sterimol/L: 11.0555

Surface and Volume Properties
Accessible surface: 355.79	Positive charged surface: 220.675	Negative charged surface: 135.114	Volume: 153.5
Hydrophobic surface: 199.342	Hydrophilic surface: 156.448

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.