MMsINC Database Search


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MMsINC code: MMs02253392

Type: Neutral
Formula: C₁₄H₁₇NO₆

SMILES:

O(C(=O)C(Cc1ccc([N+](=O)[O-])cc1)C(OCC)=O)CC

InChI:

InChI=1/C14H17NO6/c1-3-20-13(16)12(14(17)21-4-2)9-10-5-7-11(8-6-10)15(18)19/h5-8,12H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1697 kcal/mol

Physical Properties
Molecular Weight: 295.291 g/mol	logS: -3.43738	SlogP: 1.87967	Reactive groups: 0

Topological Properties
Globularity: 0.0686937	Sterimol/B1: 2.51319	Sterimol/B2: 4.34488	Sterimol/B3: 4.77765
Sterimol/B4: 5.27953	Sterimol/L: 16.1327

Surface and Volume Properties
Accessible surface: 518.956	Positive charged surface: 302.95	Negative charged surface: 216.007	Volume: 269.875
Hydrophobic surface: 336.405	Hydrophilic surface: 182.551

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