MMsINC Database Search


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

MMsINC code: MMs02667210

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(CCn1c2c(cc(O)cc2)c(C(OC)=O)c1C)c1ccccc1

InChI:

InChI=1/C19H19NO4/c1-13-18(19(22)23-2)16-12-14(21)8-9-17(16)20(13)10-11-24-15-6-4-3-5-7-15/h3-9,12,21H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4437 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -3.74668	SlogP: 3.78732	Reactive groups: 0

Topological Properties
Globularity: 0.112043	Sterimol/B1: 2.43705	Sterimol/B2: 3.11076	Sterimol/B3: 5.93307
Sterimol/B4: 8.29239	Sterimol/L: 16.2319

Surface and Volume Properties
Accessible surface: 602.091	Positive charged surface: 366.468	Negative charged surface: 230.088	Volume: 316.625
Hydrophobic surface: 504.856	Hydrophilic surface: 97.235

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.