MMsINC Database Search


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MMsINC code: MMs00093379

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C(O)CCC3

InChI:

InChI=1/C19H19NO2/c21-18-8-4-7-15-16-11-14(9-10-17(16)20-19(15)18)22-12-13-5-2-1-3-6-13/h1-3,5-6,9-11,18,20-21H,4,7-8,12H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2457 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.00441	SlogP: 4.47847	Reactive groups: 0

Topological Properties
Globularity: 0.0434563	Sterimol/B1: 3.24121	Sterimol/B2: 3.61563	Sterimol/B3: 3.64252
Sterimol/B4: 6.19619	Sterimol/L: 17.4186

Surface and Volume Properties
Accessible surface: 557.258	Positive charged surface: 353.359	Negative charged surface: 198.219	Volume: 291.125
Hydrophobic surface: 475.976	Hydrophilic surface: 81.282

Pharmacophoric Properties
Hydrogen bond donors: 2	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.