MMsINC Database Search


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MMsINC code: MMs00004739

Type: Neutral
Formula: C₁₁H₁₁NO₆

SMILES:

O(C)c1cc(\C=C\C(O)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C11H11NO6/c1-17-9-5-7(3-4-11(13)14)8(12(15)16)6-10(9)18-2/h3-6H,1-2H3,(H,13,14)/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5581 kcal/mol

Physical Properties
Molecular Weight: 253.21 g/mol	logS: -2.75109	SlogP: 1.7098	Reactive groups: 0

Topological Properties
Globularity: 0.0187901	Sterimol/B1: 2.39986	Sterimol/B2: 2.49675	Sterimol/B3: 2.62445
Sterimol/B4: 9.00901	Sterimol/L: 14.3462

Surface and Volume Properties
Accessible surface: 452.764	Positive charged surface: 270.027	Negative charged surface: 182.737	Volume: 214.375
Hydrophobic surface: 258.937	Hydrophilic surface: 193.827

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00004740
ACROSORGANICS-ZINC00153558