MMsINC Database Search


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

MMsINC code: MMs02405774

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(CCN(CC)CC)c1ccc2c(c1O)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C20H21NO4/c1-3-21(4-2)11-12-25-16-10-9-15-17(20(16)24)19(23)14-8-6-5-7-13(14)18(15)22/h5-10,24H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.69 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.12574	SlogP: 2.8882	Reactive groups: 0

Topological Properties
Globularity: 0.0366539	Sterimol/B1: 2.59803	Sterimol/B2: 3.17711	Sterimol/B3: 4.44723
Sterimol/B4: 5.88174	Sterimol/L: 17.695

Surface and Volume Properties
Accessible surface: 590.296	Positive charged surface: 389.25	Negative charged surface: 201.046	Volume: 328
Hydrophobic surface: 438.973	Hydrophilic surface: 151.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02405775
NCID-ZINC04783303