MMsINC Database Search


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

MMsINC code: MMs00932959

Type: Neutral
Formula: C₉H₉NO₃

SMILES:

o1c2cc(n(c2cc1)C)C(OC)=O

InChI:

InChI=1/C9H9NO3/c1-10-6-3-4-13-8(6)5-7(10)9(11)12-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7159 kcal/mol

Physical Properties
Molecular Weight: 179.175 g/mol	logS: -1.67089	SlogP: 1.9171	Reactive groups: 0

Topological Properties
Globularity: 0.0191169	Sterimol/B1: 2.17143	Sterimol/B2: 2.38483	Sterimol/B3: 2.51314
Sterimol/B4: 6.11085	Sterimol/L: 12.4069

Surface and Volume Properties
Accessible surface: 367.829	Positive charged surface: 244.001	Negative charged surface: 123.828	Volume: 166
Hydrophobic surface: 310.595	Hydrophilic surface: 57.234

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.