MMsINC Database Search


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MMsINC code: MMs02437206

Type: Neutral
Formula: C₁₃H₇NO₆

SMILES:

o1c(ccc1[N+](=O)[O-])\C=C/1\Oc2c(ccc(O)c2)C\1=O

InChI:

InChI=1/C13H7NO6/c15-7-1-3-9-10(5-7)20-11(13(9)16)6-8-2-4-12(19-8)14(17)18/h1-6,15H/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9693 kcal/mol

Physical Properties
Molecular Weight: 273.2 g/mol	logS: -5.0396	SlogP: 2.5096	Reactive groups: 1

Topological Properties
Globularity: 0.00196888	Sterimol/B1: 2.12308	Sterimol/B2: 2.23835	Sterimol/B3: 4.98372
Sterimol/B4: 5.04311	Sterimol/L: 14.02

Surface and Volume Properties
Accessible surface: 469.52	Positive charged surface: 219.308	Negative charged surface: 250.212	Volume: 222
Hydrophobic surface: 269.183	Hydrophilic surface: 200.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.