MMsINC Database Search


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MMsINC code: MMs00003312

Type: Neutral
Formula: C₉H₁₁NO₅

SMILES:

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

InChI:

InChI=1/C9H11NO5/c11-5-8(12)9(13)6-1-3-7(4-2-6)10(14)15/h1-4,8-9,11-13H,5H2/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0818 kcal/mol

Physical Properties
Molecular Weight: 213.189 g/mol	logS: -1.54105	SlogP: 0.0769	Reactive groups: 0

Topological Properties
Globularity: 0.0729726	Sterimol/B1: 2.45304	Sterimol/B2: 3.09338	Sterimol/B3: 3.44809
Sterimol/B4: 4.93238	Sterimol/L: 13.4187

Surface and Volume Properties
Accessible surface: 395.586	Positive charged surface: 205.172	Negative charged surface: 190.414	Volume: 181.125
Hydrophobic surface: 194.395	Hydrophilic surface: 201.191

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