MMsINC Database Search


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MMsINC code: MMs03443624

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(C)c1ccc(cc1)\C=[N+](\[O-])/C(C)c1ccccc1

InChI:

InChI=1/C16H17NO2/c1-13(15-6-4-3-5-7-15)17(18)12-14-8-10-16(19-2)11-9-14/h3-13H,1-2H3/b17-12-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.607 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.96454	SlogP: 3.4811	Reactive groups: 0

Topological Properties
Globularity: 0.0813004	Sterimol/B1: 2.33349	Sterimol/B2: 2.34722	Sterimol/B3: 5.10586
Sterimol/B4: 6.56545	Sterimol/L: 15.6973

Surface and Volume Properties
Accessible surface: 505.8	Positive charged surface: 314.083	Negative charged surface: 191.718	Volume: 262
Hydrophobic surface: 464.121	Hydrophilic surface: 41.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.