MMsINC Database Search


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MMsINC code: MMs03515563

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

OC1N(CCCC)C(=O)c2c1cccc2

InChI:

InChI=1/C12H15NO2/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h4-7,11,14H,2-3,8H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7552 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.26981	SlogP: 2.0289	Reactive groups: 0

Topological Properties
Globularity: 0.0746302	Sterimol/B1: 2.25467	Sterimol/B2: 3.875	Sterimol/B3: 4.3058
Sterimol/B4: 4.50062	Sterimol/L: 14.0913

Surface and Volume Properties
Accessible surface: 431.963	Positive charged surface: 278.949	Negative charged surface: 153.014	Volume: 208.375
Hydrophobic surface: 328.596	Hydrophilic surface: 103.367

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.