MMsINC Database Search


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MMsINC code: MMs03912833

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C(C(=O)NCc1ccccc1)c1ccccc1)C(=O)C

InChI:

InChI=1/C17H17NO3/c1-13(19)21-16(15-10-6-3-7-11-15)17(20)18-12-14-8-4-2-5-9-14/h2-11,16H,12H2,1H3,(H,18,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4007 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.71444	SlogP: 2.9691	Reactive groups: 0

Topological Properties
Globularity: 0.0969402	Sterimol/B1: 2.12148	Sterimol/B2: 3.35845	Sterimol/B3: 3.79794
Sterimol/B4: 8.24661	Sterimol/L: 15.3006

Surface and Volume Properties
Accessible surface: 556.15	Positive charged surface: 320.539	Negative charged surface: 235.611	Volume: 283.25
Hydrophobic surface: 477.722	Hydrophilic surface: 78.428

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.