MMsINC Database Search


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MMsINC code: MMs00600891

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

Oc1ccc(N2CCCC2=O)cc1

InChI:

InChI=1/C10H11NO2/c12-9-5-3-8(4-6-9)11-7-1-2-10(11)13/h3-6,12H,1-2,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9536 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.35156	SlogP: 1.519	Reactive groups: 0

Topological Properties
Globularity: 0.0336349	Sterimol/B1: 2.72336	Sterimol/B2: 2.81926	Sterimol/B3: 2.84166
Sterimol/B4: 4.85808	Sterimol/L: 11.8169

Surface and Volume Properties
Accessible surface: 364.837	Positive charged surface: 236.1	Negative charged surface: 128.738	Volume: 170.875
Hydrophobic surface: 277.886	Hydrophilic surface: 86.951

Pharmacophoric Properties
Hydrogen bond donors: 1	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.