MMsINC Database Search


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MMsINC code: MMs00617117

Type: Neutral
Formula: C₁₂H₉NO₄

SMILES:

o1c(ccc1C=O)-c1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C12H9NO4/c1-8-2-3-9(13(15)16)6-11(8)12-5-4-10(7-14)17-12/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7304 kcal/mol

Physical Properties
Molecular Weight: 231.207 g/mol	logS: -4.80189	SlogP: 2.97572	Reactive groups: 1

Topological Properties
Globularity: 0.0576766	Sterimol/B1: 2.41577	Sterimol/B2: 2.66833	Sterimol/B3: 3.77017
Sterimol/B4: 7.11175	Sterimol/L: 13.5283

Surface and Volume Properties
Accessible surface: 425.485	Positive charged surface: 199.352	Negative charged surface: 226.133	Volume: 203
Hydrophobic surface: 271.478	Hydrophilic surface: 154.007

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.