MMsINC Database Search


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

MMsINC code: MMs00442089

Type: Ionized
Formula: C₁₂H₁₂NO₂-

SMILES:

O=C([O-])c1c2[nH]c(CC)c(c2ccc1)C

InChI:

InChI=1/C12H13NO2/c1-3-10-7(2)8-5-4-6-9(12(14)15)11(8)13-10/h4-6,13H,3H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9187 kcal/mol

Physical Properties
Molecular Weight: 202.233 g/mol	logS: -2.58026	SlogP: 1.40219	Reactive groups: 0

Topological Properties
Globularity: 0.0572609	Sterimol/B1: 2.11604	Sterimol/B2: 3.46201	Sterimol/B3: 3.92639
Sterimol/B4: 5.59695	Sterimol/L: 11.6579

Surface and Volume Properties
Accessible surface: 407.145	Positive charged surface: 226.755	Negative charged surface: 174.703	Volume: 198.625
Hydrophobic surface: 289.704	Hydrophilic surface: 117.441

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

MMs00442088
ASINEX-ZINC06677317