MMsINC Database Search


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MMsINC code: MMs03252799

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

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

InChI:

InChI=1/C17H17NO3/c1-13(2)21-17(15-11-7-4-8-12-15)16(18(19)20)14-9-5-3-6-10-14/h3-13H,1-2H3/b17-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7535 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -5.19925	SlogP: 4.2141	Reactive groups: 1

Topological Properties
Globularity: 0.147582	Sterimol/B1: 2.73065	Sterimol/B2: 3.95328	Sterimol/B3: 4.28939
Sterimol/B4: 7.41505	Sterimol/L: 13.3262

Surface and Volume Properties
Accessible surface: 494.448	Positive charged surface: 279.651	Negative charged surface: 214.797	Volume: 279.625
Hydrophobic surface: 393.207	Hydrophilic surface: 101.241

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.