MMsINC Database Search


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MMsINC code: MMs00869431

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O=C1c2c(N(CCC)C1=O)cccc2

InChI:

InChI=1/C11H11NO2/c1-2-7-12-9-6-4-3-5-8(9)10(13)11(12)14/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8279 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -2.46371	SlogP: 1.6259	Reactive groups: 0

Topological Properties
Globularity: 0.0585244	Sterimol/B1: 2.41479	Sterimol/B2: 3.05243	Sterimol/B3: 3.75681
Sterimol/B4: 5.67726	Sterimol/L: 11.6644

Surface and Volume Properties
Accessible surface: 383.45	Positive charged surface: 222.11	Negative charged surface: 161.341	Volume: 184.125
Hydrophobic surface: 268.048	Hydrophilic surface: 115.402

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.