MMsINC Database Search


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

MMsINC code: MMs01787919

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1c2c(cc(O)c(c2)C)C(=CC1=O)CNc1cc(ccc1OC)C

InChI:

InChI=1/C19H19NO4/c1-11-4-5-17(23-3)15(6-11)20-10-13-8-19(22)24-18-7-12(2)16(21)9-14(13)18/h4-9,20-21H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0958 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.69421	SlogP: 3.43214	Reactive groups: 0

Topological Properties
Globularity: 0.196274	Sterimol/B1: 2.45869	Sterimol/B2: 3.54051	Sterimol/B3: 6.37655
Sterimol/B4: 7.18279	Sterimol/L: 15.3073

Surface and Volume Properties
Accessible surface: 586.881	Positive charged surface: 378.942	Negative charged surface: 207.939	Volume: 313.625
Hydrophobic surface: 458.195	Hydrophilic surface: 128.686

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.