MMsINC Database Search


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MMsINC code: MMs03167124

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

Oc1ccc(cc1)CC(NCc1ccccc1)C(O)=O

InChI:

InChI=1/C16H17NO3/c18-14-8-6-12(7-9-14)10-15(16(19)20)17-11-13-4-2-1-3-5-13/h1-9,15,17-18H,10-11H2,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9052 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -2.58864	SlogP: 2.44407	Reactive groups: 0

Topological Properties
Globularity: 0.0913573	Sterimol/B1: 3.24271	Sterimol/B2: 3.39934	Sterimol/B3: 3.43751
Sterimol/B4: 8.44903	Sterimol/L: 13.1341

Surface and Volume Properties
Accessible surface: 511.112	Positive charged surface: 309.584	Negative charged surface: 201.528	Volume: 268.625
Hydrophobic surface: 364.68	Hydrophilic surface: 146.432

Pharmacophoric Properties
Hydrogen bond donors: 4	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.