MMsINC Database Search


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MMsINC code: MMs00853977

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

Oc1ccccc1C(=O)N1CCCCC1

InChI:

InChI=1/C12H15NO2/c14-11-7-3-2-6-10(11)12(15)13-8-4-1-5-9-13/h2-3,6-7,14H,1,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.644 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.81722	SlogP: 2.0183	Reactive groups: 0

Topological Properties
Globularity: 0.150587	Sterimol/B1: 2.47886	Sterimol/B2: 2.83215	Sterimol/B3: 3.87702
Sterimol/B4: 5.58015	Sterimol/L: 12.0469

Surface and Volume Properties
Accessible surface: 408.266	Positive charged surface: 279.078	Negative charged surface: 129.188	Volume: 204
Hydrophobic surface: 337.267	Hydrophilic surface: 70.999

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.