MMsINC Database Search


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MMsINC code: MMs00064842

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O=C1CCCCC(=O)Nc2c1cccc2

InChI:

InChI=1/C12H13NO2/c14-11-7-3-4-8-12(15)13-10-6-2-1-5-9(10)11/h1-2,5-6H,3-4,7-8H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.025 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.2081	SlogP: 2.3818	Reactive groups: 0

Topological Properties
Globularity: 0.117954	Sterimol/B1: 3.39003	Sterimol/B2: 3.45506	Sterimol/B3: 3.7013
Sterimol/B4: 4.76984	Sterimol/L: 11.0367

Surface and Volume Properties
Accessible surface: 383.693	Positive charged surface: 230.363	Negative charged surface: 153.329	Volume: 196.625
Hydrophobic surface: 300.178	Hydrophilic surface: 83.515

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.