MMsINC Database Search


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

MMsINC code: MMs03342512

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

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

InChI:

InChI=1/C10H13NO3/c1-6(9(11)10(13)14)7-2-4-8(12)5-3-7/h2-6,9,12H,11H2,1H3,(H,13,14)/t6-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2202 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -0.94693	SlogP: 0.9076	Reactive groups: 0

Topological Properties
Globularity: 0.137975	Sterimol/B1: 2.28593	Sterimol/B2: 3.52269	Sterimol/B3: 4.0113
Sterimol/B4: 4.90754	Sterimol/L: 12.3526

Surface and Volume Properties
Accessible surface: 391.802	Positive charged surface: 245.818	Negative charged surface: 145.984	Volume: 186.25
Hydrophobic surface: 196.461	Hydrophilic surface: 195.341

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.