MMsINC Database Search


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MMsINC code: MMs01475389

Type: Neutral
Formula: C₁₄H₁₆N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)NC2CC2)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C14H16N2O7/c1-21-11-5-9(10(16(19)20)6-12(11)22-2)14(18)23-7-13(17)15-8-3-4-8/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.629 kcal/mol

Physical Properties
Molecular Weight: 324.289 g/mol	logS: -3.38255	SlogP: 1.0474	Reactive groups: 0

Topological Properties
Globularity: 0.018006	Sterimol/B1: 2.54253	Sterimol/B2: 2.8792	Sterimol/B3: 2.8992
Sterimol/B4: 8.86494	Sterimol/L: 17.873

Surface and Volume Properties
Accessible surface: 576.895	Positive charged surface: 385.697	Negative charged surface: 191.198	Volume: 281.625
Hydrophobic surface: 364.442	Hydrophilic surface: 212.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.