MMsINC Database Search


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MMsINC code: MMs03314122

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

Oc1ccccc1C(=O)NC1CCCC1

InChI:

InChI=1/C12H15NO2/c14-11-8-4-3-7-10(11)12(15)13-9-5-1-2-6-9/h3-4,7-9,14H,1-2,5-6H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0167 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -2.12498	SlogP: 2.0646	Reactive groups: 0

Topological Properties
Globularity: 0.0635045	Sterimol/B1: 2.55161	Sterimol/B2: 3.00736	Sterimol/B3: 3.73878
Sterimol/B4: 5.86375	Sterimol/L: 13.2844

Surface and Volume Properties
Accessible surface: 431.865	Positive charged surface: 285.671	Negative charged surface: 146.194	Volume: 206.5
Hydrophobic surface: 359.663	Hydrophilic surface: 72.202

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.