MMsINC Database Search


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MMsINC code: MMs03040638

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C)c1ccc(cc1CC(N)C(O)=O)-c1ccccc1

InChI:

InChI=1/C16H17NO3/c1-20-15-8-7-12(11-5-3-2-4-6-11)9-13(15)10-14(17)16(18)19/h2-9,14H,10,17H2,1H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6764 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.58387	SlogP: 2.31657	Reactive groups: 0

Topological Properties
Globularity: 0.0394722	Sterimol/B1: 2.0376	Sterimol/B2: 2.66632	Sterimol/B3: 3.611
Sterimol/B4: 8.88714	Sterimol/L: 14.5535

Surface and Volume Properties
Accessible surface: 509.598	Positive charged surface: 312.515	Negative charged surface: 185.992	Volume: 264.625
Hydrophobic surface: 376.954	Hydrophilic surface: 132.644

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: no related molecules available.