MMsINC Database Search


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

MMsINC code: MMs03965717

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

OC(=O)CC(CC(=O)NCCc1ccccc1)C

InChI:

InChI=1/C14H19NO3/c1-11(10-14(17)18)9-13(16)15-8-7-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,15,16)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8138 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -2.06915	SlogP: 1.84617	Reactive groups: 0

Topological Properties
Globularity: 0.0485055	Sterimol/B1: 2.16658	Sterimol/B2: 3.20584	Sterimol/B3: 3.57589
Sterimol/B4: 5.02006	Sterimol/L: 17.9228

Surface and Volume Properties
Accessible surface: 516.061	Positive charged surface: 334.433	Negative charged surface: 181.628	Volume: 251.5
Hydrophobic surface: 362.162	Hydrophilic surface: 153.899

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03965718
VITASM-ZINC04784835