MMsINC Database Search


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MMsINC code: MMs00001336

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(=O)CC(N)c1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.248 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.8754	SlogP: 1.87344	Reactive groups: 0

Topological Properties
Globularity: 0.1021	Sterimol/B1: 2.72758	Sterimol/B2: 2.89239	Sterimol/B3: 3.23457
Sterimol/B4: 5.93802	Sterimol/L: 12.0889

Surface and Volume Properties
Accessible surface: 399.412	Positive charged surface: 242.358	Negative charged surface: 157.053	Volume: 195.75
Hydrophobic surface: 260.786	Hydrophilic surface: 138.626

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.