MMsINC Database Search


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

MMsINC code: MMs01093124

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O(C(=O)C(NC(=O)C(c1ccccc1)c1ccccc1)CCC(OC)=O)C

InChI:

InChI=1/C21H23NO5/c1-26-18(23)14-13-17(21(25)27-2)22-20(24)19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17,19H,13-14H2,1-2H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.807 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.13497	SlogP: 2.4295	Reactive groups: 1

Topological Properties
Globularity: 0.130832	Sterimol/B1: 3.90227	Sterimol/B2: 4.01509	Sterimol/B3: 4.87561
Sterimol/B4: 10.0842	Sterimol/L: 16.2346

Surface and Volume Properties
Accessible surface: 660.856	Positive charged surface: 447.115	Negative charged surface: 213.741	Volume: 359.75
Hydrophobic surface: 563.852	Hydrophilic surface: 97.004

Pharmacophoric Properties
Hydrogen bond donors: 1	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.