MMsINC Database Search


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MMsINC code: MMs02214204

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

OC(c1ccccc1)c1ccc[n+]([O-])c1

InChI:

InChI=1/C12H11NO2/c14-12(10-5-2-1-3-6-10)11-7-4-8-13(15)9-11/h1-9,12,14H/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2444 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -1.99895	SlogP: 1.4972	Reactive groups: 0

Topological Properties
Globularity: 0.178336	Sterimol/B1: 2.11211	Sterimol/B2: 3.85627	Sterimol/B3: 4.04233
Sterimol/B4: 5.1368	Sterimol/L: 11.6635

Surface and Volume Properties
Accessible surface: 398.523	Positive charged surface: 181.134	Negative charged surface: 217.389	Volume: 196
Hydrophobic surface: 316.292	Hydrophilic surface: 82.231

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.