MMsINC Database Search


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MMsINC code: MMs02520624

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

Oc1c2[n+]([O-])c(ccc2ccc1)C

InChI:

InChI=1/C10H9NO2/c1-7-5-6-8-3-2-4-9(12)10(8)11(7)13/h2-6,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4283 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -2.25815	SlogP: 1.48722	Reactive groups: 0

Topological Properties
Globularity: 0.0174159	Sterimol/B1: 2.18795	Sterimol/B2: 2.51403	Sterimol/B3: 3.89392
Sterimol/B4: 4.97268	Sterimol/L: 10.9444

Surface and Volume Properties
Accessible surface: 353.823	Positive charged surface: 193.381	Negative charged surface: 154.849	Volume: 164.625
Hydrophobic surface: 289.273	Hydrophilic surface: 64.55

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.