MMsINC Database Search


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

MMsINC code: MMs01491633

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O(C)c1ccc(cc1)CCOC(=O)c1cc2c(cc1)C(=O)N(CC=C)C2=O

InChI:

InChI=1/C21H19NO5/c1-3-11-22-19(23)17-9-6-15(13-18(17)20(22)24)21(25)27-12-10-14-4-7-16(26-2)8-5-14/h3-9,13H,1,10-12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3258 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -4.69244	SlogP: 2.87667	Reactive groups: 0

Topological Properties
Globularity: 0.0284489	Sterimol/B1: 2.40108	Sterimol/B2: 3.03945	Sterimol/B3: 4.05199
Sterimol/B4: 5.43606	Sterimol/L: 22.8125

Surface and Volume Properties
Accessible surface: 665.863	Positive charged surface: 409.112	Negative charged surface: 256.751	Volume: 346.75
Hydrophobic surface: 483.194	Hydrophilic surface: 182.669

Pharmacophoric Properties
Hydrogen bond donors: 0	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.