MMsINC Database Search


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

MMsINC code: MMs02752003

Type: Neutral
Formula: C₂₀H₁₉NO₆

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C20H19NO6/c1-25-15-8-4-13(5-9-15)6-11-18(22)21-17-12-14(19(23)26-2)7-10-16(17)20(24)27-3/h4-12H,1-3H3,(H,21,22)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.681 kcal/mol

Physical Properties
Molecular Weight: 369.373 g/mol	logS: -4.67453	SlogP: 2.9203	Reactive groups: 0

Topological Properties
Globularity: 0.0137009	Sterimol/B1: 2.4905	Sterimol/B2: 3.5022	Sterimol/B3: 6.15674
Sterimol/B4: 7.26485	Sterimol/L: 20.0563

Surface and Volume Properties
Accessible surface: 664.06	Positive charged surface: 459.142	Negative charged surface: 204.917	Volume: 345.125
Hydrophobic surface: 547.817	Hydrophilic surface: 116.243

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.