MMsINC Database Search


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MMsINC code: MMs02552443

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C(=O)CC(N)c1ccccc1C)C

InChI:

InChI=1/C11H15NO2/c1-8-5-3-4-6-9(8)10(12)7-11(13)14-2/h3-6,10H,7,12H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0674 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.81381	SlogP: 1.65342	Reactive groups: 1

Topological Properties
Globularity: 0.0805363	Sterimol/B1: 2.32898	Sterimol/B2: 2.71508	Sterimol/B3: 3.31574
Sterimol/B4: 6.0718	Sterimol/L: 13.4638

Surface and Volume Properties
Accessible surface: 413.647	Positive charged surface: 279.017	Negative charged surface: 134.63	Volume: 199.75
Hydrophobic surface: 329.947	Hydrophilic surface: 83.7

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.