MMsINC Database Search


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

MMsINC code: MMs03542709

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

OC(C(N)Cc1ccccc1)C(O)=O

InChI:

InChI=1/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3621 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -0.90457	SlogP: 0.00187	Reactive groups: 0

Topological Properties
Globularity: 0.109825	Sterimol/B1: 2.27444	Sterimol/B2: 3.48084	Sterimol/B3: 3.84734
Sterimol/B4: 3.98099	Sterimol/L: 12.2771

Surface and Volume Properties
Accessible surface: 392.943	Positive charged surface: 235.871	Negative charged surface: 157.072	Volume: 186.625
Hydrophobic surface: 232.04	Hydrophilic surface: 160.903

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.