MMsINC Database Search


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MMsINC code: MMs01223737

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

Oc1cc(ccc1)C(C[N+](=O)[O-])c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H16N2O3/c1-11-17(14-7-2-3-8-16(14)18-11)15(10-19(21)22)12-5-4-6-13(20)9-12/h2-9,15,18,20H,10H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3367 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -4.06442	SlogP: 3.59052	Reactive groups: 1

Topological Properties
Globularity: 0.286298	Sterimol/B1: 2.19146	Sterimol/B2: 2.54716	Sterimol/B3: 5.94573
Sterimol/B4: 7.88646	Sterimol/L: 13.2426

Surface and Volume Properties
Accessible surface: 497.83	Positive charged surface: 272.188	Negative charged surface: 224.836	Volume: 278.5
Hydrophobic surface: 354.004	Hydrophilic surface: 143.826

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.