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MMsINC code: MMs02198454

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O=C1N(Cc2c1cccc2)c1ccc(cc1)C(C(C)C)C(O)=O

InChI:

InChI=1/C19H19NO3/c1-12(2)17(19(22)23)13-7-9-15(10-8-13)20-11-14-5-3-4-6-16(14)18(20)21/h3-10,12,17H,11H2,1-2H3,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7669 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.63436	SlogP: 3.9376	Reactive groups: 0

Topological Properties
Globularity: 0.0622086	Sterimol/B1: 2.45198	Sterimol/B2: 2.98648	Sterimol/B3: 4.80872
Sterimol/B4: 5.74139	Sterimol/L: 16.8311

Surface and Volume Properties
Accessible surface: 546.211	Positive charged surface: 338.466	Negative charged surface: 207.745	Volume: 301.625
Hydrophobic surface: 395.068	Hydrophilic surface: 151.143

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02198455
NANOSIN-ZINC01515398