MMsINC Database Search


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

MMsINC code: MMs01752481

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(CC(O)CNc1ccc(cc1)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C18H21NO4/c1-2-22-18(21)14-8-10-15(11-9-14)19-12-16(20)13-23-17-6-4-3-5-7-17/h3-11,16,19-20H,2,12-13H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7686 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.53246	SlogP: 2.7151	Reactive groups: 0

Topological Properties
Globularity: 0.0108303	Sterimol/B1: 2.33078	Sterimol/B2: 2.53845	Sterimol/B3: 3.28075
Sterimol/B4: 7.53605	Sterimol/L: 20.769

Surface and Volume Properties
Accessible surface: 624.842	Positive charged surface: 395.989	Negative charged surface: 228.853	Volume: 313.5
Hydrophobic surface: 498.318	Hydrophilic surface: 126.524

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.