MMsINC Database Search


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MMsINC code: MMs03263081

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

Oc1ccccc1C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C14H13NO2/c1-10-5-4-6-11(9-10)15-14(17)12-7-2-3-8-13(12)16/h2-9,16H,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2714 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.46684	SlogP: 2.95292	Reactive groups: 0

Topological Properties
Globularity: 0.0296216	Sterimol/B1: 2.37641	Sterimol/B2: 2.87014	Sterimol/B3: 3.33771
Sterimol/B4: 5.54289	Sterimol/L: 14.6399

Surface and Volume Properties
Accessible surface: 448.157	Positive charged surface: 261.634	Negative charged surface: 186.523	Volume: 223.125
Hydrophobic surface: 373.562	Hydrophilic surface: 74.595

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.