MMsINC Database Search


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MMsINC code: MMs00714346

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

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

InChI:

InChI=1/C17H17NO3/c1-2-21-16(19)12-18-17(20)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2058 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.69277	SlogP: 2.6465	Reactive groups: 1

Topological Properties
Globularity: 0.00496792	Sterimol/B1: 2.37523	Sterimol/B2: 2.37602	Sterimol/B3: 3.87175
Sterimol/B4: 5.26066	Sterimol/L: 19.6425

Surface and Volume Properties
Accessible surface: 558.402	Positive charged surface: 317.9	Negative charged surface: 229.126	Volume: 281.875
Hydrophobic surface: 442.912	Hydrophilic surface: 115.49

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.