MMsINC Database Search


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MMsINC code: MMs00003512

Type: Neutral
Formula: C₉H₅NO₅

SMILES:

O1c2c(cccc2)C(O)=C([N+](=O)[O-])C1=O

InChI:

InChI=1/C9H5NO5/c11-8-5-3-1-2-4-6(5)15-9(12)7(8)10(13)14/h1-4,11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4051 kcal/mol

Physical Properties
Molecular Weight: 207.141 g/mol	logS: -3.27134	SlogP: 1.1089	Reactive groups: 1

Topological Properties
Globularity: 0.000207111	Sterimol/B1: 2.10161	Sterimol/B2: 2.11596	Sterimol/B3: 2.90446
Sterimol/B4: 5.22835	Sterimol/L: 11.6154

Surface and Volume Properties
Accessible surface: 351.96	Positive charged surface: 155.434	Negative charged surface: 196.526	Volume: 161
Hydrophobic surface: 183.474	Hydrophilic surface: 168.486

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.