MMsINC Database Search


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MMsINC code: MMs02342500

Type: Neutral
Formula: C₁₄H₁₅NO₆

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)C1CCCC1OC(=O)C

InChI:

InChI=1/C14H15NO6/c1-9(16)20-12-3-2-4-13(12)21-14(17)10-5-7-11(8-6-10)15(18)19/h5-8,12-13H,2-4H2,1H3/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2206 kcal/mol

Physical Properties
Molecular Weight: 293.275 g/mol	logS: -3.72652	SlogP: 2.2358	Reactive groups: 0

Topological Properties
Globularity: 0.0723417	Sterimol/B1: 2.25702	Sterimol/B2: 2.77679	Sterimol/B3: 3.53548
Sterimol/B4: 8.36983	Sterimol/L: 15.0133

Surface and Volume Properties
Accessible surface: 525.058	Positive charged surface: 287.731	Negative charged surface: 237.327	Volume: 258.625
Hydrophobic surface: 375.418	Hydrophilic surface: 149.64

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.