MMsINC Database Search


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

MMsINC code: MMs01973954

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CC(=O)Nc1ccccc1C(OCC)=O)c1cc(ccc1)C(C)C

InChI:

InChI=1/C20H23NO4/c1-4-24-20(23)17-10-5-6-11-18(17)21-19(22)13-25-16-9-7-8-15(12-16)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2146 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -5.64499	SlogP: 4.0042	Reactive groups: 0

Topological Properties
Globularity: 0.0295717	Sterimol/B1: 2.57013	Sterimol/B2: 3.26464	Sterimol/B3: 3.92281
Sterimol/B4: 9.11086	Sterimol/L: 19.335

Surface and Volume Properties
Accessible surface: 655.276	Positive charged surface: 427.635	Negative charged surface: 227.641	Volume: 340.375
Hydrophobic surface: 517.775	Hydrophilic surface: 137.501

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.