MMsINC Database Search


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MMsINC code: MMs00597263

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

Oc1c2[n+]([O-])c(ccc2c(cc1C)C)C

InChI:

InChI=1/C12H13NO2/c1-7-6-8(2)12(14)11-10(7)5-4-9(3)13(11)15/h4-6,14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4824 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.89254	SlogP: 2.10406	Reactive groups: 0

Topological Properties
Globularity: 0.0290927	Sterimol/B1: 2.51462	Sterimol/B2: 2.60904	Sterimol/B3: 3.63707
Sterimol/B4: 5.7385	Sterimol/L: 11.7389

Surface and Volume Properties
Accessible surface: 401.315	Positive charged surface: 236.678	Negative charged surface: 159.045	Volume: 202.25
Hydrophobic surface: 344.9	Hydrophilic surface: 56.415

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.