MMsINC Database Search


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MMsINC code: MMs02617366

Type: Neutral
Formula: C₁₂H₁₅NO₂

SMILES:

OC(=O)C1CNCC1c1ccc(cc1)C

InChI:

InChI=1/C12H15NO2/c1-8-2-4-9(5-3-8)10-6-13-7-11(10)12(14)15/h2-5,10-11,13H,6-7H2,1H3,(H,14,15)/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0902 kcal/mol

Physical Properties
Molecular Weight: 205.257 g/mol	logS: -1.43649	SlogP: 1.38262	Reactive groups: 0

Topological Properties
Globularity: 0.14463	Sterimol/B1: 2.786	Sterimol/B2: 3.78984	Sterimol/B3: 3.97028
Sterimol/B4: 4.53075	Sterimol/L: 12.1004

Surface and Volume Properties
Accessible surface: 421.529	Positive charged surface: 282.835	Negative charged surface: 138.693	Volume: 207.5
Hydrophobic surface: 301.054	Hydrophilic surface: 120.475

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.