MMsINC Database Search


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MMsINC code: MMs02658075

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

OC(c1ccccc1)c1[n+]([O-])cccc1

InChI:

InChI=1/C12H11NO2/c14-12(10-6-2-1-3-7-10)11-8-4-5-9-13(11)15/h1-9,12,14H/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.601 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -2.15187	SlogP: 1.4972	Reactive groups: 0

Topological Properties
Globularity: 0.179735	Sterimol/B1: 2.12773	Sterimol/B2: 3.59773	Sterimol/B3: 4.245
Sterimol/B4: 5.08552	Sterimol/L: 11.6769

Surface and Volume Properties
Accessible surface: 395.553	Positive charged surface: 188.695	Negative charged surface: 206.859	Volume: 196.5
Hydrophobic surface: 330.237	Hydrophilic surface: 65.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.