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MMsINC code: MMs00604491

Type: Neutral
Formula: C₁₄H₁₈N₂O₅

SMILES:

O(C(=O)C(NC(=O)c1cc([N+](=O)[O-])ccc1)CC(C)C)C

InChI:

InChI=1/C14H18N2O5/c1-9(2)7-12(14(18)21-3)15-13(17)10-5-4-6-11(8-10)16(19)20/h4-6,8-9,12H,7H2,1-3H3,(H,15,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9403 kcal/mol

Physical Properties
Molecular Weight: 294.307 g/mol	logS: -4.28883	SlogP: 1.9123	Reactive groups: 0

Topological Properties
Globularity: 0.0960469	Sterimol/B1: 2.37763	Sterimol/B2: 2.47773	Sterimol/B3: 4.79083
Sterimol/B4: 7.83618	Sterimol/L: 15.845

Surface and Volume Properties
Accessible surface: 528.849	Positive charged surface: 311.292	Negative charged surface: 217.557	Volume: 272.625
Hydrophobic surface: 355.117	Hydrophilic surface: 173.732

Pharmacophoric Properties
Hydrogen bond donors: 1	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.