MMsINC Database Search


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MMsINC code: MMs00020330

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

O(C(=O)c1ccccc1[N+](=O)[O-])CC

InChI:

InChI=1/C9H9NO4/c1-2-14-9(11)7-5-3-4-6-8(7)10(12)13/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0291 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -2.88405	SlogP: 1.7715	Reactive groups: 0

Topological Properties
Globularity: 0.0500039	Sterimol/B1: 2.53644	Sterimol/B2: 3.79915	Sterimol/B3: 3.84535
Sterimol/B4: 5.45216	Sterimol/L: 12.3604

Surface and Volume Properties
Accessible surface: 385.069	Positive charged surface: 204.243	Negative charged surface: 180.826	Volume: 173.375
Hydrophobic surface: 263.325	Hydrophilic surface: 121.744

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.