MMsINC Database Search


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MMsINC code: MMs00723814

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

O(C(=O)C1CCN(CC1)C(=O)C(C)c1ccc([N+](=O)[O-])cc1)CC

InChI:

InChI=1/C17H22N2O5/c1-3-24-17(21)14-8-10-18(11-9-14)16(20)12(2)13-4-6-15(7-5-13)19(22)23/h4-7,12,14H,3,8-11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9557 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -3.52273	SlogP: 2.5	Reactive groups: 0

Topological Properties
Globularity: 0.0805253	Sterimol/B1: 3.39182	Sterimol/B2: 3.62012	Sterimol/B3: 4.1356
Sterimol/B4: 6.06839	Sterimol/L: 18.6944

Surface and Volume Properties
Accessible surface: 595.438	Positive charged surface: 368.067	Negative charged surface: 227.371	Volume: 314.375
Hydrophobic surface: 416.9	Hydrophilic surface: 178.538

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.