MMsINC Database Search


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MMsINC code: MMs00527119

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O1CCOC12CC(C([N+](=O)[O-])C(C2)(C)C)c1ccccc1

InChI:

InChI=1/C16H21NO4/c1-15(2)11-16(20-8-9-21-16)10-13(14(15)17(18)19)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4202 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -3.70295	SlogP: 2.9786	Reactive groups: 1

Topological Properties
Globularity: 0.217291	Sterimol/B1: 2.27738	Sterimol/B2: 3.81483	Sterimol/B3: 5.10152
Sterimol/B4: 6.40586	Sterimol/L: 13.0857

Surface and Volume Properties
Accessible surface: 485.196	Positive charged surface: 313.994	Negative charged surface: 171.201	Volume: 276.875
Hydrophobic surface: 393.506	Hydrophilic surface: 91.69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.