MMsINC Database Search


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MMsINC code: MMs02439563

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

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

InChI:

InChI=1/C16H15NO3/c18-17(19)15-11-9-14(10-12-15)6-4-5-13-20-16-7-2-1-3-8-16/h1-4,6-12H,5,13H2/b6-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3917 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -4.69458	SlogP: 4.0771	Reactive groups: 0

Topological Properties
Globularity: 0.0802851	Sterimol/B1: 2.93919	Sterimol/B2: 4.24577	Sterimol/B3: 4.30208
Sterimol/B4: 5.6653	Sterimol/L: 15.6408

Surface and Volume Properties
Accessible surface: 514.135	Positive charged surface: 265.716	Negative charged surface: 248.419	Volume: 261.125
Hydrophobic surface: 415.651	Hydrophilic surface: 98.484

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.