MMsINC Database Search


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MMsINC code: MMs00113536

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

Oc1ccccc1C1[N+]([O-])=C(C(N1O)(C)C)c1ccccc1

InChI:

InChI=1/C17H18N2O3/c1-17(2)15(12-8-4-3-5-9-12)18(21)16(19(17)22)13-10-6-7-11-14(13)20/h3-11,16,20,22H,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.246 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.77812	SlogP: 2.9693	Reactive groups: 0

Topological Properties
Globularity: 0.204133	Sterimol/B1: 2.43398	Sterimol/B2: 3.91427	Sterimol/B3: 3.96806
Sterimol/B4: 7.33441	Sterimol/L: 13.7491

Surface and Volume Properties
Accessible surface: 493.582	Positive charged surface: 287.808	Negative charged surface: 205.774	Volume: 284.625
Hydrophobic surface: 378.28	Hydrophilic surface: 115.302

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.