MMsINC Database Search


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MMsINC code: MMs01087551

Type: Neutral
Formula: C₁₆H₁₅NO₆

SMILES:

O(CC(O)COC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C16H15NO6/c18-14(10-22-15-4-2-1-3-5-15)11-23-16(19)12-6-8-13(9-7-12)17(20)21/h1-9,14,18H,10-11H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5138 kcal/mol

Physical Properties
Molecular Weight: 317.297 g/mol	logS: -4.19902	SlogP: 2.1915	Reactive groups: 0

Topological Properties
Globularity: 0.0112571	Sterimol/B1: 2.11566	Sterimol/B2: 3.68859	Sterimol/B3: 3.78702
Sterimol/B4: 4.22736	Sterimol/L: 20.3866

Surface and Volume Properties
Accessible surface: 575.631	Positive charged surface: 295.066	Negative charged surface: 280.565	Volume: 285.125
Hydrophobic surface: 405.717	Hydrophilic surface: 169.914

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.