MMsINC Database Search


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MMsINC code: MMs02982946

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

O(CC)c1ccccc1Cn1cccc1C=O

InChI:

InChI=1/C14H15NO2/c1-2-17-14-8-4-3-6-12(14)10-15-9-5-7-13(15)11-16/h3-9,11H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7576 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -2.02663	SlogP: 3.014	Reactive groups: 1

Topological Properties
Globularity: 0.125271	Sterimol/B1: 3.22718	Sterimol/B2: 3.2672	Sterimol/B3: 3.31959
Sterimol/B4: 7.53339	Sterimol/L: 12.5783

Surface and Volume Properties
Accessible surface: 443.94	Positive charged surface: 268.57	Negative charged surface: 175.371	Volume: 231.375
Hydrophobic surface: 338.344	Hydrophilic surface: 105.596

Pharmacophoric Properties
Hydrogen bond donors: 0	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.