MMsINC Database Search


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MMsINC code: MMs00019766

Type: Neutral
Formula: C₉H₉NO₅

SMILES:

O(C)c1cccc(C(OC)=O)c1[N+](=O)[O-]

InChI:

InChI=1/C9H9NO5/c1-14-7-5-3-4-6(9(11)15-2)8(7)10(12)13/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.042 kcal/mol

Physical Properties
Molecular Weight: 211.173 g/mol	logS: -2.60722	SlogP: 1.39	Reactive groups: 0

Topological Properties
Globularity: 0.025875	Sterimol/B1: 2.85383	Sterimol/B2: 2.87541	Sterimol/B3: 4.04128
Sterimol/B4: 5.11384	Sterimol/L: 12.9259

Surface and Volume Properties
Accessible surface: 398.982	Positive charged surface: 251.781	Negative charged surface: 147.201	Volume: 181.625
Hydrophobic surface: 289.68	Hydrophilic surface: 109.302

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.