MMsINC Database Search


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

MMsINC code: MMs02687250

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C)c1ccccc1C(=O)N\C(=C/c1ccccc1)\C(OC)=O

InChI:

InChI=1/C18H17NO4/c1-22-16-11-7-6-10-14(16)17(20)19-15(18(21)23-2)12-13-8-4-3-5-9-13/h3-12H,1-2H3,(H,19,20)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.025 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.32883	SlogP: 2.6391	Reactive groups: 0

Topological Properties
Globularity: 0.0301549	Sterimol/B1: 2.52201	Sterimol/B2: 3.06235	Sterimol/B3: 3.31511
Sterimol/B4: 7.47197	Sterimol/L: 16.3639

Surface and Volume Properties
Accessible surface: 562.42	Positive charged surface: 372.341	Negative charged surface: 190.079	Volume: 299.125
Hydrophobic surface: 508.513	Hydrophilic surface: 53.907

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.