MMsINC Database Search


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

MMsINC code: MMs01264873

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

Oc1cc(ccc1C(OCC(=O)Nc1ccc(cc1)-c1ccccc1)=O)C

InChI:

InChI=1/C22H19NO4/c1-15-7-12-19(20(24)13-15)22(26)27-14-21(25)23-18-10-8-17(9-11-18)16-5-3-2-4-6-16/h2-13,24H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.189 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -6.30139	SlogP: 4.16312	Reactive groups: 0

Topological Properties
Globularity: 0.0102358	Sterimol/B1: 2.33295	Sterimol/B2: 2.45978	Sterimol/B3: 3.19832
Sterimol/B4: 6.96444	Sterimol/L: 21.4744

Surface and Volume Properties
Accessible surface: 651.142	Positive charged surface: 366.551	Negative charged surface: 273.843	Volume: 346.625
Hydrophobic surface: 527.732	Hydrophilic surface: 123.41

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.