MMsINC Database Search


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MMsINC code: MMs01548729

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O(CC)c1ccc(cc1)C(=O)COC(=O)c1cccc(C)c1[N+](=O)[O-]

InChI:

InChI=1/C18H17NO6/c1-3-24-14-9-7-13(8-10-14)16(20)11-25-18(21)15-6-4-5-12(2)17(15)19(22)23/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.23 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -5.19415	SlogP: 3.34162	Reactive groups: 0

Topological Properties
Globularity: 0.00724531	Sterimol/B1: 2.85311	Sterimol/B2: 2.87714	Sterimol/B3: 3.50314
Sterimol/B4: 5.71941	Sterimol/L: 19.9671

Surface and Volume Properties
Accessible surface: 609.318	Positive charged surface: 332.033	Negative charged surface: 277.284	Volume: 313.5
Hydrophobic surface: 449.136	Hydrophilic surface: 160.182

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.