MMsINC Database Search


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MMsINC code: MMs00754280

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(=O)CCNC(C)c1ccccc1

InChI:

InChI=1/C11H15NO2/c1-9(12-8-7-11(13)14)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4002 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.33035	SlogP: 1.9074	Reactive groups: 0

Topological Properties
Globularity: 0.106485	Sterimol/B1: 2.26172	Sterimol/B2: 2.37007	Sterimol/B3: 4.62791
Sterimol/B4: 5.57732	Sterimol/L: 14.2457

Surface and Volume Properties
Accessible surface: 427.148	Positive charged surface: 263.948	Negative charged surface: 163.201	Volume: 199.625
Hydrophobic surface: 298.456	Hydrophilic surface: 128.692

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.