MMsINC Database Search


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MMsINC code: MMs02843441

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(CCCC)c1ccccc1C(=O)N

InChI:

InChI=1/C11H15NO2/c1-2-3-8-14-10-7-5-4-6-9(10)11(12)13/h4-7H,2-3,8H2,1H3,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6252 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.73158	SlogP: 1.9644	Reactive groups: 0

Topological Properties
Globularity: 0.0205949	Sterimol/B1: 2.37846	Sterimol/B2: 2.37875	Sterimol/B3: 4.36685
Sterimol/B4: 5.41479	Sterimol/L: 13.3484

Surface and Volume Properties
Accessible surface: 425.094	Positive charged surface: 291.674	Negative charged surface: 133.421	Volume: 200.625
Hydrophobic surface: 305.585	Hydrophilic surface: 119.509

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.