MMsINC Database Search


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

MMsINC code: MMs01192496

Type: Neutral
Formula: C₁₉H₁₈NO₃-

SMILES:

O(CC)c1c2cc(n(c2ccc1)C(C)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C19H19NO3/c1-3-23-18-11-7-10-16-15(18)12-17(19(21)22)20(16)13(2)14-8-5-4-6-9-14/h4-13H,3H2,1-2H3,(H,21,22)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2637 kcal/mol

Physical Properties
Molecular Weight: 308.357 g/mol	logS: -4.42426	SlogP: 3.1083	Reactive groups: 0

Topological Properties
Globularity: 0.168495	Sterimol/B1: 4.14234	Sterimol/B2: 4.31278	Sterimol/B3: 4.73467
Sterimol/B4: 6.11716	Sterimol/L: 14.6554

Surface and Volume Properties
Accessible surface: 546.867	Positive charged surface: 313.09	Negative charged surface: 229.405	Volume: 306
Hydrophobic surface: 427.762	Hydrophilic surface: 119.105

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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

MMs01192497
COMGENEX-ZINC06713720