MMsINC Database Search


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

MMsINC code: MMs02647275

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

OC1CC(N(C1)C(OCC(C)C)=O)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C17H24N2O4/c1-11(2)10-23-17(22)19-9-14(20)8-15(19)16(21)18-13-6-4-5-12(3)7-13/h4-7,11,14-15,20H,8-10H2,1-3H3,(H,18,21)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0456 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -3.08311	SlogP: 2.16132	Reactive groups: 0

Topological Properties
Globularity: 0.0906649	Sterimol/B1: 2.53347	Sterimol/B2: 3.05463	Sterimol/B3: 5.44814
Sterimol/B4: 8.62113	Sterimol/L: 16.906

Surface and Volume Properties
Accessible surface: 607.393	Positive charged surface: 420.533	Negative charged surface: 186.861	Volume: 317.25
Hydrophobic surface: 458.28	Hydrophilic surface: 149.113

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.