MMsINC Database Search


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

MMsINC code: MMs01195343

Type: Ionized
Formula: C₂₀H₂₀NO₄-

SMILES:

O(CC)c1c2cc(n(c2ccc1)CCCOc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C20H21NO4/c1-2-24-19-11-6-10-17-16(19)14-18(20(22)23)21(17)12-7-13-25-15-8-4-3-5-9-15/h3-6,8-11,14H,2,7,12-13H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3942 kcal/mol

Physical Properties
Molecular Weight: 338.383 g/mol	logS: -4.37564	SlogP: 3.139	Reactive groups: 0

Topological Properties
Globularity: 0.0458418	Sterimol/B1: 3.30602	Sterimol/B2: 4.17326	Sterimol/B3: 5.28463
Sterimol/B4: 5.70806	Sterimol/L: 20.516

Surface and Volume Properties
Accessible surface: 624.566	Positive charged surface: 373.58	Negative charged surface: 244.75	Volume: 331.625
Hydrophobic surface: 517.077	Hydrophilic surface: 107.489

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:

MMs01195342
COMGENEX-ZINC06724743