MMsINC Database Search


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MMsINC code: MMs03364560

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)=86.3205 kcal/mol

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

Topological Properties
Globularity: 0.0361039	Sterimol/B1: 2.06814	Sterimol/B2: 4.20355	Sterimol/B3: 4.91116
Sterimol/B4: 5.96353	Sterimol/L: 18.1001

Surface and Volume Properties
Accessible surface: 591.116	Positive charged surface: 346.56	Negative charged surface: 244.556	Volume: 300.625
Hydrophobic surface: 466.635	Hydrophilic surface: 124.481

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.