MMsINC Database Search


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

MMsINC code: MMs02309100

Type: Ionized
Formula: C₁₇H₂₀NO₃+

SMILES:

Oc1cc(ccc1O)C(=O)C[NH2+]C(Cc1ccccc1)C

InChI:

InChI=1/C17H19NO3/c1-12(9-13-5-3-2-4-6-13)18-11-17(21)14-7-8-15(19)16(20)10-14/h2-8,10,12,18-20H,9,11H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3121 kcal/mol

Physical Properties
Molecular Weight: 286.351 g/mol	logS: -2.86502	SlogP: 1.47507	Reactive groups: 0

Topological Properties
Globularity: 0.0815099	Sterimol/B1: 2.11767	Sterimol/B2: 3.19443	Sterimol/B3: 4.53549
Sterimol/B4: 8.54501	Sterimol/L: 14.8738

Surface and Volume Properties
Accessible surface: 547.574	Positive charged surface: 343.021	Negative charged surface: 204.553	Volume: 289.625
Hydrophobic surface: 402.351	Hydrophilic surface: 145.223

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

Parent related molecule:

MMs02309099
NCID-ZINC01673161