MMsINC Database Search


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

MMsINC code: MMs00850865

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O1c2c(C=C(C(=O)Nc3cc(ccc3)C)C1=O)c(cnc2C)CO

InChI:

InChI=1/C18H16N2O4/c1-10-4-3-5-13(6-10)20-17(22)15-7-14-12(9-21)8-19-11(2)16(14)24-18(15)23/h3-8,21H,9H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7707 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.07721	SlogP: 2.39824	Reactive groups: 0

Topological Properties
Globularity: 0.0305639	Sterimol/B1: 2.40938	Sterimol/B2: 4.2032	Sterimol/B3: 4.23898
Sterimol/B4: 6.27001	Sterimol/L: 16.6152

Surface and Volume Properties
Accessible surface: 562.884	Positive charged surface: 358.649	Negative charged surface: 204.235	Volume: 301
Hydrophobic surface: 414.471	Hydrophilic surface: 148.413

Pharmacophoric Properties
Hydrogen bond donors: 2	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.