MMsINC Database Search


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MMsINC code: MMs03142100

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

OC1N(CCC)C(=O)c2c1cccc2

InChI:

InChI=1/C11H13NO2/c1-2-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6,10,13H,2,7H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8799 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.75459	SlogP: 1.6388	Reactive groups: 0

Topological Properties
Globularity: 0.0602268	Sterimol/B1: 2.43272	Sterimol/B2: 3.34832	Sterimol/B3: 3.96408
Sterimol/B4: 4.31906	Sterimol/L: 12.7443

Surface and Volume Properties
Accessible surface: 399.791	Positive charged surface: 251.167	Negative charged surface: 148.623	Volume: 189.875
Hydrophobic surface: 296.913	Hydrophilic surface: 102.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.