MMsINC Database Search


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MMsINC code: MMs00597990

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

o1cccc1C(NC(=O)C(C)C)c1c2c(ccc1O)cccc2

InChI:

InChI=1/C19H19NO3/c1-12(2)19(22)20-18(16-8-5-11-23-16)17-14-7-4-3-6-13(14)9-10-15(17)21/h3-12,18,21H,1-2H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6835 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.97731	SlogP: 4.0955	Reactive groups: 0

Topological Properties
Globularity: 0.265628	Sterimol/B1: 2.89059	Sterimol/B2: 4.11278	Sterimol/B3: 5.60881
Sterimol/B4: 7.50337	Sterimol/L: 14.1271

Surface and Volume Properties
Accessible surface: 545.909	Positive charged surface: 304.199	Negative charged surface: 231.927	Volume: 305.5
Hydrophobic surface: 458.534	Hydrophilic surface: 87.375

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.