MMsINC Database Search


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MMsINC code: MMs02856098

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

O=C1N(C)C(=O)C2C1CCc1c2cccc1

InChI:

InChI=1/C13H13NO2/c1-14-12(15)10-7-6-8-4-2-3-5-9(8)11(10)13(14)16/h2-5,10-11H,6-7H2,1H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6419 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -2.35277	SlogP: 1.33117	Reactive groups: 0

Topological Properties
Globularity: 0.0703056	Sterimol/B1: 2.61608	Sterimol/B2: 3.41462	Sterimol/B3: 3.6976
Sterimol/B4: 5.37159	Sterimol/L: 12.1926

Surface and Volume Properties
Accessible surface: 400.879	Positive charged surface: 264.943	Negative charged surface: 135.936	Volume: 207.5
Hydrophobic surface: 330.896	Hydrophilic surface: 69.983

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

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.