MMsINC Database Search


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

MMsINC code: MMs03191252

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(CC)c1ccc(cc1)\C=C\C(=O)C=1C(=O)NC(=CC=1C)C

InChI:

InChI=1/C18H19NO3/c1-4-22-15-8-5-14(6-9-15)7-10-16(20)17-12(2)11-13(3)19-18(17)21/h5-11H,4H2,1-3H3,(H,19,21)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2548 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.31915	SlogP: 3.0177	Reactive groups: 1

Topological Properties
Globularity: 0.00805424	Sterimol/B1: 2.42483	Sterimol/B2: 2.68077	Sterimol/B3: 3.44962
Sterimol/B4: 6.38075	Sterimol/L: 17.9508

Surface and Volume Properties
Accessible surface: 566.572	Positive charged surface: 345.981	Negative charged surface: 220.592	Volume: 296.75
Hydrophobic surface: 458.106	Hydrophilic surface: 108.466

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.