MMsINC Database Search


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

MMsINC code: MMs03521095

Type: Ionized
Formula: C₁₆H₂₃NO₄

SMILES:

OC(C(C(=O)CCc1ccccc1)C(=O)[O-])C[N+](C)(C)C

InChI:

InChI=1/C16H23NO4/c1-17(2,3)11-14(19)15(16(20)21)13(18)10-9-12-7-5-4-6-8-12/h4-8,14-15,19H,9-11H2,1-3H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8096 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -1.21092	SlogP: -0.37853	Reactive groups: 1

Topological Properties
Globularity: 0.0629703	Sterimol/B1: 2.49691	Sterimol/B2: 2.52058	Sterimol/B3: 5.10282
Sterimol/B4: 5.39495	Sterimol/L: 17.4626

Surface and Volume Properties
Accessible surface: 549.315	Positive charged surface: 371.027	Negative charged surface: 178.288	Volume: 296.625
Hydrophobic surface: 387.718	Hydrophilic surface: 161.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 1
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:

Parent related molecule:

MMs03521094
PUBCHEM-ZINC06068154