MMsINC Database Search


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MMsINC code: MMs02347611

Type: Neutral
Formula: C₁₃H₉NO₅

SMILES:

Oc1cc(O)ccc1C(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H9NO5/c15-10-4-5-11(12(16)7-10)13(17)8-2-1-3-9(6-8)14(18)19/h1-7,15-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0517 kcal/mol

Physical Properties
Molecular Weight: 259.217 g/mol	logS: -3.52402	SlogP: 2.237	Reactive groups: 0

Topological Properties
Globularity: 0.138934	Sterimol/B1: 3.69228	Sterimol/B2: 3.73434	Sterimol/B3: 4.04449
Sterimol/B4: 5.97244	Sterimol/L: 12.7593

Surface and Volume Properties
Accessible surface: 453.017	Positive charged surface: 206.92	Negative charged surface: 246.097	Volume: 221.25
Hydrophobic surface: 247.385	Hydrophilic surface: 205.632

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.