MMsINC Database Search


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

MMsINC code: MMs01299218

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(C)c1cc2CCN(Cc2cc1OC)CCC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C21H25NO4/c1-24-18-6-4-15(5-7-18)19(23)9-11-22-10-8-16-12-20(25-2)21(26-3)13-17(16)14-22/h4-7,12-13H,8-11,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.72 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -3.57251	SlogP: 3.60987	Reactive groups: 0

Topological Properties
Globularity: 0.0470505	Sterimol/B1: 2.61192	Sterimol/B2: 3.83474	Sterimol/B3: 4.89109
Sterimol/B4: 7.60879	Sterimol/L: 19.5186

Surface and Volume Properties
Accessible surface: 654.085	Positive charged surface: 504.314	Negative charged surface: 149.772	Volume: 350.75
Hydrophobic surface: 589.28	Hydrophilic surface: 64.805

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs01299219
ENAMINE-ZINC03185410