MMsINC Database Search


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

MMsINC code: MMs00601422

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C16H15NO3/c1-20-16(19)14(12-8-4-2-5-9-12)17-15(18)13-10-6-3-7-11-13/h2-11,14H,1H3,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7345 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.70708	SlogP: 2.4262	Reactive groups: 0

Topological Properties
Globularity: 0.108307	Sterimol/B1: 2.26877	Sterimol/B2: 2.52144	Sterimol/B3: 4.67577
Sterimol/B4: 8.32646	Sterimol/L: 13.9594

Surface and Volume Properties
Accessible surface: 523.148	Positive charged surface: 302.135	Negative charged surface: 221.013	Volume: 266.375
Hydrophobic surface: 463.83	Hydrophilic surface: 59.318

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.