MMsINC Database Search


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

MMsINC code: MMs00738150

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

OC(=O)C(NCCC(=O)c1ccccc1)C(C)C

InChI:

InChI=1/C14H19NO3/c1-10(2)13(14(17)18)15-9-8-12(16)11-6-4-3-5-7-11/h3-7,10,13,15H,8-9H2,1-2H3,(H,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5087 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.06524	SlogP: 1.9582	Reactive groups: 0

Topological Properties
Globularity: 0.0552937	Sterimol/B1: 2.98997	Sterimol/B2: 3.74296	Sterimol/B3: 4.02188
Sterimol/B4: 4.41207	Sterimol/L: 16.08

Surface and Volume Properties
Accessible surface: 499.915	Positive charged surface: 317.194	Negative charged surface: 182.721	Volume: 252.25
Hydrophobic surface: 343.673	Hydrophilic surface: 156.242

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: no related molecules available.