MMsINC Database Search


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MMsINC code: MMs00008691

Type: Neutral
Formula: C₁₁H₉NO₅

SMILES:

o1c2c(cc1C(OCC)=O)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C11H9NO5/c1-2-16-11(13)10-6-7-5-8(12(14)15)3-4-9(7)17-10/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0493 kcal/mol

Physical Properties
Molecular Weight: 235.195 g/mol	logS: -4.4823	SlogP: 2.5177	Reactive groups: 0

Topological Properties
Globularity: 0.00838969	Sterimol/B1: 2.37481	Sterimol/B2: 2.37567	Sterimol/B3: 3.34924
Sterimol/B4: 4.88207	Sterimol/L: 15.8043

Surface and Volume Properties
Accessible surface: 439.438	Positive charged surface: 224.105	Negative charged surface: 209.92	Volume: 202
Hydrophobic surface: 278.075	Hydrophilic surface: 161.363

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.