MMsINC Database Search


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

MMsINC code: MMs02252115

Type: Ionized
Formula: C₁₆H₁₄NO₃-

SMILES:

O=C([O-])C1CN(O)c2c(cccc2)C1c1ccccc1

InChI:

InChI=1/C16H15NO3/c18-16(19)13-10-17(20)14-9-5-4-8-12(14)15(13)11-6-2-1-3-7-11/h1-9,13,15,20H,10H2,(H,18,19)/p-1/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0471 kcal/mol

Physical Properties
Molecular Weight: 268.292 g/mol	logS: -2.82383	SlogP: 1.3938	Reactive groups: 0

Topological Properties
Globularity: 0.169066	Sterimol/B1: 3.3337	Sterimol/B2: 4.12744	Sterimol/B3: 4.52032
Sterimol/B4: 6.55184	Sterimol/L: 12.2583

Surface and Volume Properties
Accessible surface: 468.096	Positive charged surface: 256.528	Negative charged surface: 211.567	Volume: 256
Hydrophobic surface: 345.769	Hydrophilic surface: 122.327

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

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:

MMs02252114
NCID-ZINC01598629