MMsINC Database Search


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

MMsINC code: MMs00593736

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C18H19NO5/c1-4-24-18(21)15-7-5-6-8-16(15)19-17(20)12-9-13(22-2)11-14(10-12)23-3/h5-11H,4H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9637 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -4.16457	SlogP: 3.1328	Reactive groups: 0

Topological Properties
Globularity: 0.0410944	Sterimol/B1: 2.3859	Sterimol/B2: 2.55581	Sterimol/B3: 3.86883
Sterimol/B4: 9.59982	Sterimol/L: 15.9456

Surface and Volume Properties
Accessible surface: 603.884	Positive charged surface: 428.653	Negative charged surface: 175.231	Volume: 313.75
Hydrophobic surface: 504.35	Hydrophilic surface: 99.534

Pharmacophoric Properties
Hydrogen bond donors: 1	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.