MMsINC Database Search


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

MMsINC code: MMs01191865

Type: Neutral
Formula: C₂₀H₁₈NO₃-

SMILES:

O(Cc1ccccc1)c1c2cc(n(c2ccc1)C\C=C/C)C(=O)[O-]

InChI:

InChI=1/C20H19NO3/c1-2-3-12-21-17-10-7-11-19(16(17)13-18(21)20(22)23)24-14-15-8-5-4-6-9-15/h2-11,13H,12,14H2,1H3,(H,22,23)/p-1/b3-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3942 kcal/mol

Physical Properties
Molecular Weight: 320.368 g/mol	logS: -4.59647	SlogP: 3.6927	Reactive groups: 0

Topological Properties
Globularity: 0.0515025	Sterimol/B1: 3.67821	Sterimol/B2: 3.8658	Sterimol/B3: 4.34254
Sterimol/B4: 6.77173	Sterimol/L: 17.8743

Surface and Volume Properties
Accessible surface: 582.021	Positive charged surface: 317.164	Negative charged surface: 261.125	Volume: 319.375
Hydrophobic surface: 461.176	Hydrophilic surface: 120.845

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Ions/Tautomers related molecules

MMs01191866
COMGENEX-ZINC06712432