MMsINC Database Search


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

MMsINC code: MMs02261554

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(CCC(C)C)c1cccc(C(O)=O)c1N

InChI:

InChI=1/C12H17NO3/c1-8(2)6-7-16-10-5-3-4-9(11(10)13)12(14)15/h3-5,8H,6-7,13H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2973 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -2.68496	SlogP: 2.3919	Reactive groups: 0

Topological Properties
Globularity: 0.031709	Sterimol/B1: 2.3503	Sterimol/B2: 3.14128	Sterimol/B3: 3.69055
Sterimol/B4: 5.51161	Sterimol/L: 15.4479

Surface and Volume Properties
Accessible surface: 450.797	Positive charged surface: 312.128	Negative charged surface: 138.669	Volume: 222.375
Hydrophobic surface: 276.668	Hydrophilic surface: 174.129

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02261555
NCID-ZINC01610712