MMsINC Database Search


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

MMsINC code: MMs02198508

Type: Ionized
Formula: C₁₆H₁₄NO₂-

SMILES:

O=C([O-])\C=C\c1ccc(cc1)-c1ncc(cc1)CC

InChI:

InChI=1/C16H15NO2/c1-2-12-5-9-15(17-11-12)14-7-3-13(4-8-14)6-10-16(18)19/h3-11H,2H2,1H3,(H,18,19)/p-1/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4261 kcal/mol

Physical Properties
Molecular Weight: 252.293 g/mol	logS: -3.93328	SlogP: 2.07407	Reactive groups: 0

Topological Properties
Globularity: 0.0221159	Sterimol/B1: 2.28783	Sterimol/B2: 3.21814	Sterimol/B3: 3.60657
Sterimol/B4: 4.12458	Sterimol/L: 18.027

Surface and Volume Properties
Accessible surface: 515.182	Positive charged surface: 284.203	Negative charged surface: 226.4	Volume: 255.75
Hydrophobic surface: 365.853	Hydrophilic surface: 149.329

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:

Parent related molecule:

MMs02198507
NANOSIN-ZINC01515549