MMsINC Database Search


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MMsINC code: MMs00733259

Type: Neutral
Formula: C₁₂H₁₇NO₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)NC

InChI:

InChI=1/C12H17NO2/c1-3-4-9-15-11-7-5-10(6-8-11)12(14)13-2/h5-8H,3-4,9H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5853 kcal/mol

Physical Properties
Molecular Weight: 207.273 g/mol	logS: -2.62559	SlogP: 2.2251	Reactive groups: 0

Topological Properties
Globularity: 0.0144421	Sterimol/B1: 2.37574	Sterimol/B2: 2.37643	Sterimol/B3: 3.15982
Sterimol/B4: 5.00883	Sterimol/L: 16.2289

Surface and Volume Properties
Accessible surface: 466.298	Positive charged surface: 335.833	Negative charged surface: 130.465	Volume: 220.25
Hydrophobic surface: 385.519	Hydrophilic surface: 80.779

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.