MMsINC Database Search


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MMsINC code: MMs00446571

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

OC1=CC(=O)N2c3c1cccc3CCC2C

InChI:

InChI=1/C13H13NO2/c1-8-5-6-9-3-2-4-10-11(15)7-12(16)14(8)13(9)10/h2-4,7-8,15H,5-6H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1313 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -2.49613	SlogP: 2.26677	Reactive groups: 0

Topological Properties
Globularity: 0.0560022	Sterimol/B1: 2.677	Sterimol/B2: 3.14245	Sterimol/B3: 3.94371
Sterimol/B4: 6.1645	Sterimol/L: 10.7347

Surface and Volume Properties
Accessible surface: 397.251	Positive charged surface: 258.024	Negative charged surface: 139.228	Volume: 204.5
Hydrophobic surface: 309.111	Hydrophilic surface: 88.14

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.