MMsINC Database Search


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

MMsINC code: MMs01370996

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O(C(C)C)c1ccc(cc1)C(OCC(=O)Nc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C22H21NO4/c1-15(2)27-18-12-10-17(11-13-18)22(25)26-14-21(24)23-20-9-5-7-16-6-3-4-8-19(16)20/h3-13,15H,14H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.202 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -6.34572	SlogP: 4.4225	Reactive groups: 0

Topological Properties
Globularity: 0.0159476	Sterimol/B1: 2.07621	Sterimol/B2: 4.52805	Sterimol/B3: 4.86168
Sterimol/B4: 4.88528	Sterimol/L: 21.9222

Surface and Volume Properties
Accessible surface: 658.33	Positive charged surface: 382.854	Negative charged surface: 264.711	Volume: 355.375
Hydrophobic surface: 536.292	Hydrophilic surface: 122.038

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.