MMsINC Database Search


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MMsINC code: MMs01747730

Type: Neutral
Formula: C₁₁H₉NO₄

SMILES:

o1c(ccc1CO)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C11H9NO4/c13-7-8-5-6-11(16-8)9-3-1-2-4-10(9)12(14)15/h1-6,13H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6643 kcal/mol

Physical Properties
Molecular Weight: 219.196 g/mol	logS: -4.09288	SlogP: 2.6135	Reactive groups: 0

Topological Properties
Globularity: 0.0711525	Sterimol/B1: 2.59078	Sterimol/B2: 2.71733	Sterimol/B3: 3.63441
Sterimol/B4: 6.28283	Sterimol/L: 12.8651

Surface and Volume Properties
Accessible surface: 408.353	Positive charged surface: 214.913	Negative charged surface: 193.44	Volume: 193.875
Hydrophobic surface: 273.806	Hydrophilic surface: 134.547

Pharmacophoric Properties
Hydrogen bond donors: 1	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.