MMsINC Database Search


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

MMsINC code: MMs00797061

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O1CCC(CC1)(CNC(=O)c1cccc(OC)c1OC)c1ccccc1

InChI:

InChI=1/C21H25NO4/c1-24-18-10-6-9-17(19(18)25-2)20(23)22-15-21(11-13-26-14-12-21)16-7-4-3-5-8-16/h3-10H,11-15H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.28 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -3.90528	SlogP: 3.182	Reactive groups: 0

Topological Properties
Globularity: 0.113332	Sterimol/B1: 4.22334	Sterimol/B2: 4.50002	Sterimol/B3: 5.61488
Sterimol/B4: 5.65161	Sterimol/L: 15.6336

Surface and Volume Properties
Accessible surface: 608.64	Positive charged surface: 445.972	Negative charged surface: 162.669	Volume: 349.25
Hydrophobic surface: 561.132	Hydrophilic surface: 47.508

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.