MMsINC Database Search


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MMsINC code: MMs00073104

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

OC(=O)C1(NCCc2c1[nH]c1c2cccc1)C

InChI:

InChI=1/C13H14N2O2/c1-13(12(16)17)11-9(6-7-14-13)8-4-2-3-5-10(8)15-11/h2-5,14-15H,6-7H2,1H3,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.867 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.07512	SlogP: 1.92487	Reactive groups: 0

Topological Properties
Globularity: 0.106595	Sterimol/B1: 2.07389	Sterimol/B2: 3.74127	Sterimol/B3: 4.64346
Sterimol/B4: 4.95437	Sterimol/L: 11.9519

Surface and Volume Properties
Accessible surface: 420.906	Positive charged surface: 268.648	Negative charged surface: 146.824	Volume: 219
Hydrophobic surface: 289.624	Hydrophilic surface: 131.282

Pharmacophoric Properties
Hydrogen bond donors: 4	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.