MMsINC Database Search


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MMsINC code: MMs01734574

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(=O)CC(CN)c1ccc(cc1)C

InChI:

InChI=1/C11H15NO2/c1-8-2-4-9(5-3-8)10(7-12)6-11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.379 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.33751	SlogP: 1.51202	Reactive groups: 0

Topological Properties
Globularity: 0.141608	Sterimol/B1: 3.36271	Sterimol/B2: 3.46525	Sterimol/B3: 3.78805
Sterimol/B4: 4.93966	Sterimol/L: 12.9092

Surface and Volume Properties
Accessible surface: 416.717	Positive charged surface: 274.837	Negative charged surface: 141.879	Volume: 198.125
Hydrophobic surface: 265.857	Hydrophilic surface: 150.86

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.