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MMsINC code: MMs03039117

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C(N)(CC)C(O)=O

InChI:

InChI=1/C17H19NO3/c1-2-17(18,16(19)20)14-8-10-15(11-9-14)21-12-13-6-4-3-5-7-13/h3-11H,2,12,18H2,1H3,(H,19,20)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.925 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.3929	SlogP: 3.4921	Reactive groups: 0

Topological Properties
Globularity: 0.0608715	Sterimol/B1: 2.40626	Sterimol/B2: 2.59024	Sterimol/B3: 4.23987
Sterimol/B4: 5.05528	Sterimol/L: 17.0253

Surface and Volume Properties
Accessible surface: 542.49	Positive charged surface: 327.682	Negative charged surface: 214.808	Volume: 283.5
Hydrophobic surface: 400.817	Hydrophilic surface: 141.673

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03039118
PUBCHEM-ZINC03677017