MMsINC Database Search


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

MMsINC code: MMs02122401

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O(C)c1ccc(cc1)\C=C/1\N(CC)C(=O)CN(C(=O)C)C\1=O

InChI:

InChI=1/C16H18N2O4/c1-4-17-14(9-12-5-7-13(22-3)8-6-12)16(21)18(11(2)19)10-15(17)20/h5-9H,4,10H2,1-3H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.894 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -2.98407	SlogP: 1.2733	Reactive groups: 0

Topological Properties
Globularity: 0.0754427	Sterimol/B1: 2.17173	Sterimol/B2: 2.52244	Sterimol/B3: 4.20834
Sterimol/B4: 9.34819	Sterimol/L: 14.4378

Surface and Volume Properties
Accessible surface: 526.426	Positive charged surface: 357.655	Negative charged surface: 168.771	Volume: 284.375
Hydrophobic surface: 403.845	Hydrophilic surface: 122.581

Pharmacophoric Properties
Hydrogen bond donors: 0	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.