MMsINC Database Search


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

MMsINC code: MMs00716095

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

O1c2cc(C(=O)C)c(NC(=O)c3cc(OC)ccc3)cc2OC1

InChI:

InChI=1/C17H15NO5/c1-10(19)13-7-15-16(23-9-22-15)8-14(13)18-17(20)11-4-3-5-12(6-11)21-2/h3-8H,9H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5775 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -3.67262	SlogP: 2.8788	Reactive groups: 0

Topological Properties
Globularity: 0.0237909	Sterimol/B1: 2.4724	Sterimol/B2: 2.57108	Sterimol/B3: 3.52206
Sterimol/B4: 8.25732	Sterimol/L: 16.3168

Surface and Volume Properties
Accessible surface: 538.174	Positive charged surface: 348.228	Negative charged surface: 189.946	Volume: 286.375
Hydrophobic surface: 413.767	Hydrophilic surface: 124.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.