MMsINC Database Search


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MMsINC code: MMs00825935

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

Oc1c(cc(cc1[N+](=O)[O-])CC)C(C)(C)C

InChI:

InChI=1/C12H17NO3/c1-5-8-6-9(12(2,3)4)11(14)10(7-8)13(15)16/h6-7,14H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5648 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -4.50843	SlogP: 3.16027	Reactive groups: 0

Topological Properties
Globularity: 0.142299	Sterimol/B1: 2.74751	Sterimol/B2: 2.99497	Sterimol/B3: 4.1866
Sterimol/B4: 7.34096	Sterimol/L: 11.3203

Surface and Volume Properties
Accessible surface: 429.962	Positive charged surface: 251.926	Negative charged surface: 178.036	Volume: 219.875
Hydrophobic surface: 258.634	Hydrophilic surface: 171.328

Pharmacophoric Properties
Hydrogen bond donors: 1	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.