MMsINC Database Search


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

MMsINC code: MMs01344735

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

Oc1ccccc1C(OCC(=O)N(CC)c1c2c(ccc1)cccc2)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.939 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -5.50019	SlogP: 3.7553	Reactive groups: 0

Topological Properties
Globularity: 0.114625	Sterimol/B1: 2.57403	Sterimol/B2: 4.43162	Sterimol/B3: 5.43119
Sterimol/B4: 7.67689	Sterimol/L: 17.0614

Surface and Volume Properties
Accessible surface: 600.105	Positive charged surface: 347.778	Negative charged surface: 244.816	Volume: 337.125
Hydrophobic surface: 481.087	Hydrophilic surface: 119.018

Pharmacophoric Properties
Hydrogen bond donors: 1	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.