MMsINC Database Search


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MMsINC code: MMs00709964

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C(=O)CC(NC(=O)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C17H17NO3/c1-21-16(19)12-15(13-8-4-2-5-9-13)18-17(20)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0936 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.589	SlogP: 2.8163	Reactive groups: 1

Topological Properties
Globularity: 0.161379	Sterimol/B1: 2.36657	Sterimol/B2: 3.74802	Sterimol/B3: 3.76363
Sterimol/B4: 10.7072	Sterimol/L: 13.5095

Surface and Volume Properties
Accessible surface: 539.71	Positive charged surface: 330.294	Negative charged surface: 209.416	Volume: 283.75
Hydrophobic surface: 480.41	Hydrophilic surface: 59.3

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.