MMsINC Database Search


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

MMsINC code: MMs02303380

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(C)c1ccc(cc1)C(=O)C(NCCO)c1ccccc1

InChI:

InChI=1/C17H19NO3/c1-21-15-9-7-14(8-10-15)17(20)16(18-11-12-19)13-5-3-2-4-6-13/h2-10,16,18-19H,11-12H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3399 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.07247	SlogP: 2.2966	Reactive groups: 0

Topological Properties
Globularity: 0.143568	Sterimol/B1: 2.36574	Sterimol/B2: 4.27552	Sterimol/B3: 5.24569
Sterimol/B4: 6.18449	Sterimol/L: 15.8553

Surface and Volume Properties
Accessible surface: 537.892	Positive charged surface: 373.999	Negative charged surface: 163.893	Volume: 286.75
Hydrophobic surface: 442.275	Hydrophilic surface: 95.617

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.