MMsINC Database Search


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

MMsINC code: MMs00104129

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O=C1N(CC(C1)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C12H13NO3/c1-8-2-4-10(5-3-8)13-7-9(12(15)16)6-11(13)14/h2-5,9H,6-7H2,1H3,(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7685 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -1.73798	SlogP: 1.43252	Reactive groups: 0

Topological Properties
Globularity: 0.0275568	Sterimol/B1: 2.72499	Sterimol/B2: 3.11628	Sterimol/B3: 3.41132
Sterimol/B4: 4.64037	Sterimol/L: 14.3371

Surface and Volume Properties
Accessible surface: 426.372	Positive charged surface: 253.375	Negative charged surface: 172.998	Volume: 207.625
Hydrophobic surface: 298.263	Hydrophilic surface: 128.109

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00104130
ASINEX-ZINC00269420