MMsINC Database Search


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MMsINC code: MMs00626403

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O(CC(=O)Nc1cc(ccc1O)C)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C19H23NO3/c1-4-14(3)15-6-8-16(9-7-15)23-12-19(22)20-17-11-13(2)5-10-18(17)21/h5-11,14,21H,4,12H2,1-3H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9253 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -5.56324	SlogP: 4.23162	Reactive groups: 0

Topological Properties
Globularity: 0.0264605	Sterimol/B1: 2.50937	Sterimol/B2: 4.28091	Sterimol/B3: 4.81743
Sterimol/B4: 4.94521	Sterimol/L: 19.3369

Surface and Volume Properties
Accessible surface: 608.322	Positive charged surface: 397.315	Negative charged surface: 211.007	Volume: 322.125
Hydrophobic surface: 471.026	Hydrophilic surface: 137.296

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: no related molecules available.