MMsINC Database Search


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

MMsINC code: MMs00002698

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

Oc1ccc(cc1)CC(N)C(O)=O

InChI:

InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4074 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -0.74516	SlogP: 0.34657	Reactive groups: 0

Topological Properties
Globularity: 0.0711248	Sterimol/B1: 2.42404	Sterimol/B2: 3.03553	Sterimol/B3: 3.06972
Sterimol/B4: 4.83222	Sterimol/L: 12.4428

Surface and Volume Properties
Accessible surface: 379.246	Positive charged surface: 235.257	Negative charged surface: 143.989	Volume: 171.125
Hydrophobic surface: 185.549	Hydrophilic surface: 193.697

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.