MMsINC Database Search


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

MMsINC code: MMs03091857

Type: Ionized
Formula: C₁₆H₂₀NO₃+

SMILES:

O(C)c1cc2C34C([NH+](CC3)Cc2cc1O)CC(O)C=C4

InChI:

InChI=1/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/p+1/t11-,15+,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2586 kcal/mol

Physical Properties
Molecular Weight: 274.34 g/mol	logS: -1.85786	SlogP: 0.3966	Reactive groups: 0

Topological Properties
Globularity: 0.176099	Sterimol/B1: 2.94911	Sterimol/B2: 3.6697	Sterimol/B3: 4.24846
Sterimol/B4: 6.92338	Sterimol/L: 12.3188

Surface and Volume Properties
Accessible surface: 478.261	Positive charged surface: 380.21	Negative charged surface: 98.0515	Volume: 268.25
Hydrophobic surface: 339.24	Hydrophilic surface: 139.021

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03091856
PUBCHEM-ZINC04102392