MMsINC Database Search


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MMsINC code: MMs02984638

Type: Neutral
Formula: C₁₁H₁₄N₂O₅

SMILES:

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

InChI:

InChI=1/C11H14N2O5/c1-2-18-11(15)9(12)10(14)7-3-5-8(6-4-7)13(16)17/h3-6,9-10,14H,2,12H2,1H3/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7688 kcal/mol

Physical Properties
Molecular Weight: 254.242 g/mol	logS: -2.37287	SlogP: 0.6141	Reactive groups: 0

Topological Properties
Globularity: 0.0462881	Sterimol/B1: 2.74513	Sterimol/B2: 3.1592	Sterimol/B3: 3.54325
Sterimol/B4: 5.16719	Sterimol/L: 15.8888

Surface and Volume Properties
Accessible surface: 469.309	Positive charged surface: 257.945	Negative charged surface: 211.364	Volume: 226.25
Hydrophobic surface: 257.145	Hydrophilic surface: 212.164

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.