MMsINC Database Search


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

MMsINC code: MMs00003488

Type: Neutral
Formula: C₈H₁₁NO₃

SMILES:

Oc1cc(ccc1O)C(O)CN

InChI:

InChI=1/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2519 kcal/mol

Physical Properties
Molecular Weight: 169.18 g/mol	logS: -0.12336	SlogP: 0.1854	Reactive groups: 0

Topological Properties
Globularity: 0.0907359	Sterimol/B1: 2.68012	Sterimol/B2: 2.89631	Sterimol/B3: 3.06283
Sterimol/B4: 4.94996	Sterimol/L: 11.4323

Surface and Volume Properties
Accessible surface: 358.789	Positive charged surface: 242.172	Negative charged surface: 116.617	Volume: 158.625
Hydrophobic surface: 159.225	Hydrophilic surface: 199.564

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.