MMsINC Database Search


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

MMsINC code: MMs00869779

Type: Neutral
Formula: C₂₅H₂₅NO₄

SMILES:

O(C(=O)c1ccc(nc1)C(Oc1ccc(cc1)CCC)=O)c1ccc(cc1)CCC

InChI:

InChI=1/C25H25NO4/c1-3-5-18-7-12-21(13-8-18)29-24(27)20-11-16-23(26-17-20)25(28)30-22-14-9-19(6-4-2)10-15-22/h7-17H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.42 kcal/mol

Physical Properties
Molecular Weight: 403.478 g/mol	logS: -7.5165	SlogP: 5.42494	Reactive groups: 0

Topological Properties
Globularity: 0.0183302	Sterimol/B1: 2.62599	Sterimol/B2: 3.26891	Sterimol/B3: 4.09352
Sterimol/B4: 5.35664	Sterimol/L: 26.3745

Surface and Volume Properties
Accessible surface: 766.953	Positive charged surface: 486.605	Negative charged surface: 280.348	Volume: 403
Hydrophobic surface: 634.287	Hydrophilic surface: 132.666

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.