MMsINC Database Search


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

MMsINC code: MMs01396901

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(CC(O)CNCCOc1ccc(cc1)C)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C20H25NO4/c1-15-6-8-19(9-7-15)24-11-10-21-13-18(23)14-25-20-5-3-4-17(12-20)16(2)22/h3-9,12,18,21,23H,10-11,13-14H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4548 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -3.63057	SlogP: 2.60592	Reactive groups: 0

Topological Properties
Globularity: 0.020712	Sterimol/B1: 2.86928	Sterimol/B2: 3.41901	Sterimol/B3: 3.52796
Sterimol/B4: 6.34496	Sterimol/L: 22.7615

Surface and Volume Properties
Accessible surface: 682.106	Positive charged surface: 442.702	Negative charged surface: 239.404	Volume: 345.5
Hydrophobic surface: 572.034	Hydrophilic surface: 110.072

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01396902
ENAMINE-ZINC03362947