MMsINC Database Search


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

MMsINC code: MMs01467827

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O(C(=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1)CC(=O)NCCCC

InChI:

InChI=1/C21H21NO5/c1-2-3-13-22-18(23)14-27-21(26)17-11-9-16(10-12-17)20(25)19(24)15-7-5-4-6-8-15/h4-12H,2-3,13-14H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8556 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -5.38754	SlogP: 2.8253	Reactive groups: 1

Topological Properties
Globularity: 0.0264653	Sterimol/B1: 4.07256	Sterimol/B2: 4.14267	Sterimol/B3: 4.36826
Sterimol/B4: 6.93947	Sterimol/L: 21.1498

Surface and Volume Properties
Accessible surface: 681.972	Positive charged surface: 407.614	Negative charged surface: 274.358	Volume: 356.125
Hydrophobic surface: 505.481	Hydrophilic surface: 176.491

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.