MMsINC Database Search


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MMsINC code: MMs02616275

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(=O)CC(N)Cc1cc(ccc1)C

InChI:

InChI=1/C11H15NO2/c1-8-3-2-4-9(5-8)6-10(12)7-11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.456 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.46295	SlogP: 1.33949	Reactive groups: 0

Topological Properties
Globularity: 0.0866326	Sterimol/B1: 2.39037	Sterimol/B2: 3.37503	Sterimol/B3: 3.43303
Sterimol/B4: 5.95726	Sterimol/L: 13.1526

Surface and Volume Properties
Accessible surface: 417.371	Positive charged surface: 265.259	Negative charged surface: 152.112	Volume: 198.25
Hydrophobic surface: 286.578	Hydrophilic surface: 130.793

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.