MMsINC Database Search


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

MMsINC code: MMs00567665

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

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

InChI:

InChI=1/C21H25NO4/c1-4-25-18-12-10-16(11-13-18)19(14-20(23)26-5-2)22-21(24)17-8-6-15(3)7-9-17/h6-13,19H,4-5,14H2,1-3H3,(H,22,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0027 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -4.76772	SlogP: 3.91352	Reactive groups: 1

Topological Properties
Globularity: 0.0621593	Sterimol/B1: 2.22006	Sterimol/B2: 3.39054	Sterimol/B3: 4.10742
Sterimol/B4: 12.6538	Sterimol/L: 16.983

Surface and Volume Properties
Accessible surface: 680.909	Positive charged surface: 440.556	Negative charged surface: 240.353	Volume: 358
Hydrophobic surface: 567.941	Hydrophilic surface: 112.968

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.