MMsINC Database Search


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MMsINC code: MMs02333444

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C)c1ccc(cc1)C(O)CNC(=O)c1ccccc1

InChI:

InChI=1/C16H17NO3/c1-20-14-9-7-12(8-10-14)15(18)11-17-16(19)13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3,(H,17,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6848 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.14675	SlogP: 2.2541	Reactive groups: 0

Topological Properties
Globularity: 0.0488443	Sterimol/B1: 2.94547	Sterimol/B2: 3.09038	Sterimol/B3: 4.35715
Sterimol/B4: 4.39151	Sterimol/L: 18.4906

Surface and Volume Properties
Accessible surface: 537.072	Positive charged surface: 326.335	Negative charged surface: 210.737	Volume: 268.25
Hydrophobic surface: 446.528	Hydrophilic surface: 90.544

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.