MMsINC Database Search


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MMsINC code: MMs02283159

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O=C1N(CCC)C(=O)c2c1cccc2

InChI:

InChI=1/C11H11NO2/c1-2-7-12-10(13)8-5-3-4-6-9(8)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)=17.9463 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -2.46371	SlogP: 1.6926	Reactive groups: 0

Topological Properties
Globularity: 0.0448488	Sterimol/B1: 2.44062	Sterimol/B2: 3.14795	Sterimol/B3: 3.99633
Sterimol/B4: 3.99838	Sterimol/L: 12.6317

Surface and Volume Properties
Accessible surface: 391.541	Positive charged surface: 232.193	Negative charged surface: 159.348	Volume: 184.375
Hydrophobic surface: 289.837	Hydrophilic surface: 101.704

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.