MMsINC Database Search


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

MMsINC code: MMs01600045

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(C(=O)c1ccc(cc1)CC)CC(=O)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C21H23NO4/c1-3-5-20(24)22-18-12-10-16(11-13-18)19(23)14-26-21(25)17-8-6-15(4-2)7-9-17/h6-13H,3-5,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5054 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.78144	SlogP: 4.02727	Reactive groups: 0

Topological Properties
Globularity: 0.0120435	Sterimol/B1: 2.79224	Sterimol/B2: 2.98297	Sterimol/B3: 3.25676
Sterimol/B4: 6.17901	Sterimol/L: 23.5556

Surface and Volume Properties
Accessible surface: 681.678	Positive charged surface: 428.332	Negative charged surface: 253.346	Volume: 352.625
Hydrophobic surface: 515.891	Hydrophilic surface: 165.787

Pharmacophoric Properties
Hydrogen bond donors: 1	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.