MMsINC Database Search


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

MMsINC code: MMs01442877

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

Oc1c2c(ccc1C(OCC(=O)Nc1ccc(cc1)CC)=O)cccc2

InChI:

InChI=1/C21H19NO4/c1-2-14-7-10-16(11-8-14)22-19(23)13-26-21(25)18-12-9-15-5-3-4-6-17(15)20(18)24/h3-12,24H,2,13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.185 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -6.26811	SlogP: 3.90327	Reactive groups: 0

Topological Properties
Globularity: 0.0128307	Sterimol/B1: 2.38534	Sterimol/B2: 3.6588	Sterimol/B3: 3.83802
Sterimol/B4: 5.22542	Sterimol/L: 21.3887

Surface and Volume Properties
Accessible surface: 633.462	Positive charged surface: 381.955	Negative charged surface: 241.732	Volume: 334.75
Hydrophobic surface: 495.988	Hydrophilic surface: 137.474

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.