MMsINC Database Search


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MMsINC code: MMs01228995

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

Oc1ccc(NC(=O)c2cc(ccc2)C)cc1

InChI:

InChI=1/C14H13NO2/c1-10-3-2-4-11(9-10)14(17)15-12-5-7-13(16)8-6-12/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)=64.91 kcal/mol

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

Topological Properties
Globularity: 0.016465	Sterimol/B1: 2.35503	Sterimol/B2: 2.38291	Sterimol/B3: 2.87962
Sterimol/B4: 5.80055	Sterimol/L: 15.3177

Surface and Volume Properties
Accessible surface: 456.347	Positive charged surface: 259.376	Negative charged surface: 196.971	Volume: 224.375
Hydrophobic surface: 368.457	Hydrophilic surface: 87.89

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.