MMsINC Database Search


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MMsINC code: MMs02867912

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

Oc1ccc(NC(=O)CCCC)cc1

InChI:

InChI=1/C11H15NO2/c1-2-3-4-11(14)12-9-5-7-10(13)8-6-9/h5-8,13H,2-4H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6497 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.46459	SlogP: 2.5209	Reactive groups: 0

Topological Properties
Globularity: 0.0258124	Sterimol/B1: 2.52278	Sterimol/B2: 3.14636	Sterimol/B3: 3.19542
Sterimol/B4: 4.57798	Sterimol/L: 15.3915

Surface and Volume Properties
Accessible surface: 429.865	Positive charged surface: 294.914	Negative charged surface: 134.952	Volume: 199
Hydrophobic surface: 311.925	Hydrophilic surface: 117.94

Pharmacophoric Properties
Hydrogen bond donors: 2	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.