MMsINC Database Search


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MMsINC code: MMs02309962

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O=[N+]([O-])C1CC=C(CC1c1ccccc1)C

InChI:

InChI=1/C13H15NO2/c1-10-7-8-13(14(15)16)12(9-10)11-5-3-2-4-6-11/h2-7,12-13H,8-9H2,1H3/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7114 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -2.80408	SlogP: 3.1556	Reactive groups: 1

Topological Properties
Globularity: 0.163792	Sterimol/B1: 2.1666	Sterimol/B2: 3.61058	Sterimol/B3: 3.80685
Sterimol/B4: 6.52887	Sterimol/L: 12.4764

Surface and Volume Properties
Accessible surface: 422.758	Positive charged surface: 235.952	Negative charged surface: 186.806	Volume: 215.625
Hydrophobic surface: 340.038	Hydrophilic surface: 82.72

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.