MMsINC Database Search


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

MMsINC code: MMs01289501

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(CC)c1ccccc1C(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C14H19NO4/c1-4-19-11-8-6-5-7-10(11)13(16)15-12(9(2)3)14(17)18/h5-9,12H,4H2,1-3H3,(H,15,16)(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6668 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -2.63519	SlogP: 1.9243	Reactive groups: 0

Topological Properties
Globularity: 0.0767521	Sterimol/B1: 1.969	Sterimol/B2: 2.60316	Sterimol/B3: 4.28408
Sterimol/B4: 8.67844	Sterimol/L: 12.9097

Surface and Volume Properties
Accessible surface: 506.855	Positive charged surface: 333.074	Negative charged surface: 173.781	Volume: 259.75
Hydrophobic surface: 344.292	Hydrophilic surface: 162.563

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01289502
ENAMINE-ZINC03068341