MMsINC Database Search


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

MMsINC code: MMs00019304

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

O(C)c1cc(N)ccc1C(OC)=O

InChI:

InChI=1/C9H11NO3/c1-12-8-5-6(10)3-4-7(8)9(11)13-2/h3-5H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0386 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -1.53787	SlogP: 1.064	Reactive groups: 0

Topological Properties
Globularity: 0.0184616	Sterimol/B1: 2.37298	Sterimol/B2: 2.37825	Sterimol/B3: 2.51152
Sterimol/B4: 7.49077	Sterimol/L: 11.9319

Surface and Volume Properties
Accessible surface: 388.978	Positive charged surface: 306.105	Negative charged surface: 82.8731	Volume: 174.125
Hydrophobic surface: 288.912	Hydrophilic surface: 100.066

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.