MMsINC Database Search


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MMsINC code: MMs00740497

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)=87.8738 kcal/mol

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

Topological Properties
Globularity: 0.0717692	Sterimol/B1: 2.27548	Sterimol/B2: 2.7842	Sterimol/B3: 3.53516
Sterimol/B4: 9.71274	Sterimol/L: 15.7116

Surface and Volume Properties
Accessible surface: 533.961	Positive charged surface: 313.542	Negative charged surface: 220.419	Volume: 279.875
Hydrophobic surface: 327.487	Hydrophilic surface: 206.474

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.