MMsINC Database Search


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MMsINC code: MMs02662970

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

Oc1ccccc1NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C14H13NO2/c1-10-5-4-6-11(9-10)14(17)15-12-7-2-3-8-13(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)=69.8621 kcal/mol

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

Topological Properties
Globularity: 0.0239329	Sterimol/B1: 2.32861	Sterimol/B2: 2.80137	Sterimol/B3: 3.03374
Sterimol/B4: 5.67691	Sterimol/L: 14.6752

Surface and Volume Properties
Accessible surface: 452.88	Positive charged surface: 258.47	Negative charged surface: 194.41	Volume: 223.5
Hydrophobic surface: 374.186	Hydrophilic surface: 78.694

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.