MMsINC Database Search


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MMsINC code: MMs00740495

Type: Neutral
Formula: C₁₄H₁₈N₂O₆

SMILES:

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

InChI:

InChI=1/C14H18N2O6/c1-3-11(17)15-12(14(19)22-4-2)13(18)9-6-5-7-10(8-9)16(20)21/h5-8,12-13,18H,3-4H2,1-2H3,(H,15,17)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0266 kcal/mol

Physical Properties
Molecular Weight: 310.306 g/mol	logS: -3.06321	SlogP: 1.1816	Reactive groups: 0

Topological Properties
Globularity: 0.162311	Sterimol/B1: 2.47058	Sterimol/B2: 2.8406	Sterimol/B3: 5.29438
Sterimol/B4: 10.0491	Sterimol/L: 14.5887

Surface and Volume Properties
Accessible surface: 559.399	Positive charged surface: 312.904	Negative charged surface: 246.494	Volume: 281.625
Hydrophobic surface: 344.724	Hydrophilic surface: 214.675

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.