MMsINC Database Search


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MMsINC code: MMs00880991

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

Oc1nc(c2c(cc(cc2C)C)c1)C

InChI:

InChI=1/C12H13NO/c1-7-4-8(2)12-9(3)13-11(14)6-10(12)5-7/h4-6H,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4411 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -3.21516	SlogP: 2.86566	Reactive groups: 0

Topological Properties
Globularity: 0.0673982	Sterimol/B1: 2.92632	Sterimol/B2: 3.02309	Sterimol/B3: 3.95654
Sterimol/B4: 5.43314	Sterimol/L: 10.6603

Surface and Volume Properties
Accessible surface: 394.414	Positive charged surface: 239.807	Negative charged surface: 145.831	Volume: 192.25
Hydrophobic surface: 316.453	Hydrophilic surface: 77.961

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.