MMsINC Database Search


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

MMsINC code: MMs01429980

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

Oc1cc(O)ccc1C(OCC(=O)NC(c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C22H19NO5/c24-17-11-12-18(19(25)13-17)22(27)28-14-20(26)23-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,21,24-25H,14H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2914 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -4.75108	SlogP: 3.2559	Reactive groups: 0

Topological Properties
Globularity: 0.0811392	Sterimol/B1: 2.12838	Sterimol/B2: 3.58253	Sterimol/B3: 5.07911
Sterimol/B4: 8.7159	Sterimol/L: 18.4458

Surface and Volume Properties
Accessible surface: 664.725	Positive charged surface: 377.427	Negative charged surface: 287.298	Volume: 354.25
Hydrophobic surface: 503.187	Hydrophilic surface: 161.538

Pharmacophoric Properties
Hydrogen bond donors: 3	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.