MMsINC Database Search


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MMsINC code: MMs00049325

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

OC(=O)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C11H11NO2/c1-7-10(11(13)14)8-5-3-4-6-9(8)12(7)2/h3-6H,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8425 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -1.85158	SlogP: 2.54412	Reactive groups: 0

Topological Properties
Globularity: 0.0508872	Sterimol/B1: 2.79217	Sterimol/B2: 2.94662	Sterimol/B3: 4.00713
Sterimol/B4: 5.62117	Sterimol/L: 10.5791

Surface and Volume Properties
Accessible surface: 390.05	Positive charged surface: 222.129	Negative charged surface: 162.385	Volume: 186.75
Hydrophobic surface: 294.719	Hydrophilic surface: 95.331

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00049326
APOLLO-ZINC01495000