MMsINC Database Search


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MMsINC code: MMs02450203

Type: Neutral
Formula: C₁₇H₂₃NO₃

SMILES:

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

InChI:

InChI=1/C17H23NO3/c1-4-14(2)8-7-9-15(3)12-13-21-17-11-6-5-10-16(17)18(19)20/h5-6,8,10-12H,4,7,9,13H2,1-3H3/b14-8-,15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5288 kcal/mol

Physical Properties
Molecular Weight: 289.375 g/mol	logS: -5.7516	SlogP: 5.0564	Reactive groups: 0

Topological Properties
Globularity: 0.109199	Sterimol/B1: 3.81964	Sterimol/B2: 4.20807	Sterimol/B3: 5.2846
Sterimol/B4: 5.41955	Sterimol/L: 14.8391

Surface and Volume Properties
Accessible surface: 569.665	Positive charged surface: 324.84	Negative charged surface: 244.825	Volume: 299.75
Hydrophobic surface: 446.234	Hydrophilic surface: 123.431

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.