MMsINC Database Search


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MMsINC code: MMs02628994

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

O1N=C(CC1(O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H13NO2/c17-15(13-9-5-2-6-10-13)11-14(16-18-15)12-7-3-1-4-8-12/h1-10,17H,11H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8523 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.56942	SlogP: 2.9678	Reactive groups: 0

Topological Properties
Globularity: 0.0876677	Sterimol/B1: 3.18759	Sterimol/B2: 3.43848	Sterimol/B3: 4.0783
Sterimol/B4: 4.66833	Sterimol/L: 15.1008

Surface and Volume Properties
Accessible surface: 465.694	Positive charged surface: 247.006	Negative charged surface: 218.688	Volume: 235.875
Hydrophobic surface: 389.104	Hydrophilic surface: 76.59

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.