MMsINC Database Search


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

MMsINC code: MMs02498415

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(C(=O)c1ccccc1)C1CCCC1NC(=O)c1ccccc1

InChI:

InChI=1/C19H19NO3/c21-18(14-8-3-1-4-9-14)20-16-12-7-13-17(16)23-19(22)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2,(H,20,21)/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5468 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.46123	SlogP: 3.1945	Reactive groups: 0

Topological Properties
Globularity: 0.0867482	Sterimol/B1: 2.47234	Sterimol/B2: 2.98872	Sterimol/B3: 3.28772
Sterimol/B4: 9.80368	Sterimol/L: 14.4368

Surface and Volume Properties
Accessible surface: 563.122	Positive charged surface: 324.844	Negative charged surface: 238.277	Volume: 308.125
Hydrophobic surface: 499.057	Hydrophilic surface: 64.065

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

Ions/Tautomers related molecules: no related molecules available.