MMsINC Database Search


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

MMsINC code: MMs02576967

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(C)c1cccc(OC)c1C(OC(C(=O)Nc1cc(ccc1C)C)C)=O

InChI:

InChI=1/C20H23NO5/c1-12-9-10-13(2)15(11-12)21-19(22)14(3)26-20(23)18-16(24-4)7-6-8-17(18)25-5/h6-11,14H,1-5H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.981 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -4.8254	SlogP: 3.50464	Reactive groups: 0

Topological Properties
Globularity: 0.142832	Sterimol/B1: 2.02067	Sterimol/B2: 4.71955	Sterimol/B3: 6.33658
Sterimol/B4: 7.61647	Sterimol/L: 16.5331

Surface and Volume Properties
Accessible surface: 659.544	Positive charged surface: 449.567	Negative charged surface: 209.977	Volume: 348.375
Hydrophobic surface: 579.238	Hydrophilic surface: 80.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.