MMsINC Database Search


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

MMsINC code: MMs01195265

Type: Ionized
Formula: C₂₀H₁₈NO₄-

SMILES:

O(CC=C)c1c2cc(n(c2ccc1)CCOc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C20H19NO4/c1-2-12-25-19-10-6-9-17-16(19)14-18(20(22)23)21(17)11-13-24-15-7-4-3-5-8-15/h2-10,14H,1,11-13H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4538 kcal/mol

Physical Properties
Molecular Weight: 336.367 g/mol	logS: -4.34289	SlogP: 2.915	Reactive groups: 0

Topological Properties
Globularity: 0.0682451	Sterimol/B1: 3.11469	Sterimol/B2: 4.56119	Sterimol/B3: 5.12427
Sterimol/B4: 6.47213	Sterimol/L: 19.1506

Surface and Volume Properties
Accessible surface: 620.917	Positive charged surface: 338.601	Negative charged surface: 276.44	Volume: 330.5
Hydrophobic surface: 469.72	Hydrophilic surface: 151.197

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs01195264
COMGENEX-ZINC06724651