MMsINC Database Search


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MMsINC code: MMs02133546

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O=[N+]([O-])C1CC=CCC1c1ccc(cc1)C

InChI:

InChI=1/C13H15NO2/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)14(15)16/h2-3,6-9,12-13H,4-5H2,1H3/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8371 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -2.9476	SlogP: 3.07392	Reactive groups: 1

Topological Properties
Globularity: 0.134911	Sterimol/B1: 3.26718	Sterimol/B2: 3.81641	Sterimol/B3: 3.98375
Sterimol/B4: 4.694	Sterimol/L: 12.9994

Surface and Volume Properties
Accessible surface: 426.078	Positive charged surface: 237.679	Negative charged surface: 188.399	Volume: 215.75
Hydrophobic surface: 328.459	Hydrophilic surface: 97.619

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.