MMsINC Database Search


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

MMsINC code: MMs01430669

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C18H19NO4/c1-13-2-4-14(5-3-13)10-19-17(21)12-23-18(22)16-8-6-15(11-20)7-9-16/h2-9,20H,10-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5331 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.95202	SlogP: 2.49332	Reactive groups: 0

Topological Properties
Globularity: 0.0241337	Sterimol/B1: 3.52075	Sterimol/B2: 3.55518	Sterimol/B3: 3.75584
Sterimol/B4: 4.25326	Sterimol/L: 21.3763

Surface and Volume Properties
Accessible surface: 618.945	Positive charged surface: 384.271	Negative charged surface: 234.674	Volume: 306.75
Hydrophobic surface: 458.871	Hydrophilic surface: 160.074

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

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.